Table 1: Frequency and Scale Factor Data for the blyp_6-311g Density Function Calculation

Table 1: Frequency and Scale Factor Data for the blyp 6-311g Density Function Calculation

Symmetry	Herzberg Frequencies	fcartp Output Frequencies	Gaussian Output Frequencies	Final Scale Factors	[(FCO – HZF)/HZF] ´ 100
Ag	3019.3	3036.6	3052.5922	1.0081	0.573
	1623.3	1625.83	1635.9274	0.98888	0.156
	1342.4	1348.86	1364.7965	0.9573	0.481
Isotopomer	2251	2251.3			0.0133
	1515	1513.61			-0.0917
	981	979.95			-0.107
B2g	943	942.83	959.1285	0.96631	-0.018
Isotopomer	780	780.2			0.0256
B3g	3272.3	3209.43	3104.0111	1.06755	-1.92
	1050*	1070.04	1235.4669	0.75102	1.91
Isotopomer	2304	2389			3.69
	883*	874.32			-0.983
Au	825*	822.98	1042.0475	0.62349	-0.245
Isotopomer	580*	582.78			0.479
B1u	2989.5	3007.66	3034.5929	0.98194	0.607
	1443.5	1447.28	1476.0948	0.96105	0.262
Isotopomer	2200.2	2175.08			-1.14
	1077.9	1072.83			-0.47
B2u	3105.5	3121.08	3137.3127	0.98961	0.502
	995	991.35	841.5625	1.3868	-0.367
Isotopomer	2345	2324.09			-0.892
	712*	713.68			0.236
B3u	949.2	949.89	961.2409	0.97624	0.0727
Isotopomer	720	719.09			-0.126

Table 2: Frequency and Scale Factor Data for the blyp 6-311g** Density Function Calculation

Symmetry	Herzberg Frequencies	fcartp Output Frequencies	Gaussian Output Frequencies	Final Scale Factors	[(FCO – HZF)/HZF] ´ 100
Ag	3019.3	3043.32	3059.4354	0.97875	0.796
	1623.3	1629.22	1638.2334	0.9893	0.365
	1342.4	1343.45	1345.6708	1.00698	0.078
Isotopomer	2251	2251.34			0.015
	1515	1513.33			-0.110
	981	980.38			-0.063
B2g	943	942.83	927.3709	1.03515	-0.018
Isotopomer	780	780.2			0.026
B3g	3272.3	3208.93	3112.0327	1.06202	-1.937
	1050*	1070.05	1207.6705	0.7862	1.910
Isotopomer	2304	2389.68			3.719
	883*	874.28			-0.988
Au	825*	823.02	1037.6496	0.62884	-0.240
Isotopomer	580*	582.8			0.483
B1u	2989.5	3007.93	3046.473	0.97454	0.616
	1443.5	1447.14	1438.087	1.01227	0.252
Isotopomer	2200.2	2174.69			-1.159
	1077.9	1073.01			-0.454
B2u	3105.5	3120.67	3141.7323	0.98656	0.488
	995	991.58	816.0214	1.47568	-0.344
Isotopomer	2345	2324.63			-0.869
	712*	713.59			0.223
B3u	949.2	949.89	938.9192	1.02321	0.073
Isotopomer	720	719.09			-0.126

Table 3: Frequency and Scale Factor Data for the blyp 6-31g Density Function Calculation

Symmetry	Herzberg Frequencies	fcartp Output Frequencies	Gaussian Output Frequencies	Final Scale Factors	[(FCO – HZF)/HZF] ´ 100
Ag	3019.3	3035.89	3088.9105	0.97051	0.549
	1623.3	1626.9	1658.6709	0.96552	0.222
	1342.4	1348.15	1378.1385	0.94869	0.428
Isotopomer	2251	2251.36			0.016
	1515	1513.38			-0.107
	981	979.97			-0.105
B2g	943	942.8	949.5629	0.98616	-0.021
Isotopomer	780	780.24			0.031
B3g	3272.3	3209.62	3142.5451	1.04166	-1.915
	1050*	1069.89	1235.1726	0.75119	1.894
Isotopomer	2304	2388.75			3.678
	883*	874.4			-0.974
Au	825*	822.98	1042.2358	0.62327	-0.245
Isotopomer	580*	582.78			0.479
B1u	2989.5	3007.86	3071.6132	0.95856	0.614
	1443.5	1447.18	1482.7129	0.95234	0.255
Isotopomer	2200.2	2174.8			-1.154
	1077.9	1072.95			-0.459
B2u	3105.5	3121.14	3174.0983	0.96688	0.504
	995	991.32	836.8187	1.40242	-0.370
Isotopomer	2345	2324			-0.896
	712*	713.7			0.239
B3u	949.2	949.89	960.8412	0.97705	0.073
Isotopomer	720	719.09			-0.126

Table 4: Frequency and Scale Factor Data for the blyp 6-31g** Density Function Calculation

Symmetry	Herzberg Frequencies	fcartp Output Frequencies	Gaussian Output Frequencies	Final Scale Factors	[(FCO – HZF)/HZF] ´ 100
Ag	3019.3	3042	3080.2959	0.95398	0.752
	1623.3	1634.34	1659.512	0.97527	0.680
	1342.4	1339.3	1352.9352	0.99592	-0.231
Isotopomer	2251	2251.49			0.022
	1515	1512.61			-0.158
	981	980.4			-0.061
B2g	943	942.81	913.3584	1.06637	-0.020
Isotopomer	780	780.23			0.029
B3g	3272.3	3208.66	3137.4953	1.04479	-1.945
	1050*	1070.23	1210.271	0.78276	1.927
Isotopomer	2304	2390.06			3.735
	883*	874.17			-1.000
Au	825*	822.99	1039.9148	0.62605	-0.244
Isotopomer	580*	582.78			0.479
B1u	2989.5	3007.96	3066.657	0.96177	0.617
	1443.5	1447.13	1448.108	0.99828	0.251
Isotopomer	2200.2	2174.66			-1.161
	1077.9	1073.02			-0.453
B2u	3105.5	3120.6	3164.518	0.97233	0.486
	995	991.62	811.4186	1.49261	-0.340
Isotopomer	2345	2324.72			-0.865
	712*	713.56			0.219
B3u	949.2	949.89	941.6113	1.01737	0.073
Isotopomer	720	719.09			-0.126

Table 5: Frequency and Scale Factor Data for the svwn 6-311g Density Function Calculation

Symmetry	Herzberg Frequencies	fcartp Output Frequencies	Gaussian Output Frequencies	Final Scale Factors	[(FCO – HZF)/HZF] ´ 100
Ag	3019.3	3032.38	3069.4862	0.94397	0.433
	1623.3	1627.33	1660.0186	0.97621	0.248
	1342.4	1348.99	1361.7672	0.99841	0.491
Isotopomer	2251	2251.43			0.019
	1515	1513.16			-0.121
	981	979.83			-0.119
B2g	943	942.55	972.9449	0.93792	-0.048
Isotopomer	780	780.54			0.069
B3g	3272.3	3209.04	3131.3065	1.04896	-1.933
	1050*	1069.36	1216.2226	0.7738	1.844
Isotopomer	2304	2389.54			3.713
	883*	874.57			-0.955
Au	825*	822.98	1041.8833	0.62369	-0.245
Isotopomer	580*	582.78			0.479
B1u	2989.5	3007.6	3048.8956	0.97276	0.605
	1443.5	1447.32	1443.6869	1.00468	0.265
Isotopomer	2200.2	2175.16			-1.138
	1077.9	1072.79			-0.474
B2u	3105.5	3120.95	3162.2975	0.97398	0.498
	995	991.42	834.1146	1.41184	-0.360
Isotopomer	2345	2324.25			-0.885
	712*	713.65			0.232
B3u	949.2	949.89	957.8567	0.98315	0.073
Isotopomer	720	719.09			-0.126

Table 6: Frequency and Scale Factor Data for the svwn 6-311g** Density Function Calculation

Symmetry	Herzberg Frequencies	fcartp Output Frequencies	Gaussian Output Frequencies	Final Scale Factors	[(FCO – HZF)/HZF] ´ 100
Ag	3019.3	3039.69	3074.1036	0.91651	0.675
	1623.3	1631.67	1664.521	0.97847	0.516
	1342.4	1342.52	1328.6564	1.06923	0.009
Isotopomer	2251	2251.47			0.021
	1515	1512.8			-0.145
	981	980.29			-0.072
B2g	943	942.58	932.1965	1.02395	-0.045
Isotopomer	780	780.51			0.065
B3g	3272.3	3208.3	3137.5569	1.04471	-1.956
	1050*	1069.54	1179.9277	0.82244	1.861
Isotopomer	2304	2390.56			3.757
	883*	874.43			-0.971
Au	825*	823.02	1035.8694	0.631	-0.240
Isotopomer	580*	582.8			0.483
B1u	2989.5	3007.9	3059.0481	0.96658	0.615
	1443.5	1447.16	1394.7718	1.07607	0.254
Isotopomer	2200.2	2174.74			-1.157
	1077.9	1072.99			-0.456
B2u	3105.5	3120.43	3164.4202	0.9723	0.481
	995	991.72	800.128	1.53532	-0.330
Isotopomer	2345	2324.96			-0.855
	712*	713.53			0.215
B3u	949.2	949.89	927.1113	1.04944	0.073
Isotopomer	720	719.09			-0.126

Table 7: Frequency and Scale Factor Data for the svwn 6-31g Density Function Calculation

Symmetry	Herzberg Frequencies	fcartp Output Frequencies	Gaussian Output Frequencies	Final Scale Factors	[(FCO – HZF)/HZF] ´ 100
Ag	3019.3	3032.04	3108.2792	0.90965	0.422
	1623.3	1628.72	1685.4216	0.95203	0.334
	1342.4	1347.86	1372.2217	0.98959	0.407
Isotopomer	2251	2251.49			0.022
	1515	1512.88			-0.140
	981	979.88			-0.114
B2g	943	942.58	964.4025	0.95489	-0.045
Isotopomer	780	780.51			0.065
B3g	3272.3	3209.1	3172.7261	1.02186	-1.931
	1050*	1069.44	1213.4578	0.7774	1.851
Isotopomer	2304	2389.46			3.709
	883*	874.54			-0.958
Au	825*	822.98	1041.9993	0.62355	-0.245
Isotopomer	580*	582.78			0.479
B1u	2989.5	3007.82	3088.5469	0.94811	0.613
	1443.5	1447.2	1450.798	0.99467	0.256
Isotopomer	2200.2	2174.85			-1.152
	1077.9	1072.94			-0.460
B2u	3105.5	3121.01	3202.0371	0.95001	0.499
	995	991.39	828.3271	1.4315	-0.363
Isotopomer	2345	2324.18			-0.888
	712*	713.66			0.233
B3u	949.2	949.89	956.8636	0.98519	0.073
Isotopomer	720	719.09			-0.126

Table 8: Frequency and Scale Factor Data for the svwn 6-31g** Density Function Calculation

Symmetry	Herzberg Frequencies	fcartp Output Frequencies	Gaussian Output Frequencies	Final Scale Factors	[(FCO – HZF)/HZF] ´ 100
Ag	3019.3	3038.58	3098.8359	0.89393	0.639
	1623.3	1636.74	1685.9541	0.96237	0.828
	1342.4	1338.33	1338.9782	1.05191	-0.303
Isotopomer	2251	2251.61			0.027
	1515	1512.13			-0.189
	981	980.28			-0.073
B2g	943	942.61	917.7167	1.05541	-0.041
Isotopomer	780	780.47			0.060
B3g	3272.3	3207.93	3166.7127	1.02541	-1.967
	1050*	1069.91	1181.316	0.82082	1.896
Isotopomer	2304	2391.08			3.780
	883*	874.23			-0.993
Au	825*	823.02	1037.4665	0.62906	-0.240
Isotopomer	580*	582.8			0.483
B1u	2989.5	3007.93	3083.129	0.95156	0.616
	1443.5	1447.15	1408.2532	1.05555	0.253
Isotopomer	2200.2	2174.7			-1.159
	1077.9	1073.01			-0.454
B2u	3105.5	3120.35	3191.0054	0.95608	0.478
	995	991.76	797.4448	1.54586	-0.326
Isotopomer	2345	2325.06			-0.850
	712*	713.51			0.212
B3u	949.2	949.89	928.0287	1.04736	0.073
Isotopomer	720	719.09			-0.126

* These frequencies are not observed frequencies, but rather calculated (using isotopic relations, etc.). See Herzberg, pages 326-327 for details.

Table 9: Comparison of Scale Factors for Each Frequency With Respect to Density Function Calculation

* These frequencies are not observed frequencies, but rather calculated. See Herzberg, pages 326-327 for details.

Table 10A: Comparison of Percent Differences with Density Function Calculations (Natural Abundance Frequencies)

	3019 Ag	1623 Ag	1342 Ag	943 B2g	3273 B3g	1050* B3g	825* Au	2989 B1u	1443 B1u	3105 B2u	995 B2u	949 B3u
BLYP 6-311g	0.573	0.156	0.481	-0.018	-1.92	1.91	-0.245	0.607	0.262	0.502	-0.367	0.072
BLYP 6-311g**	0.796	0.365	0.078	-0.018	-1.937	1.910	-0.240	0.616	0.252	0.488	-0.344	0.073
BLYP 6-31g	0.549	0.222	0.428	-0.021	-1.915	1.894	-0.245	0.614	0.255	0.504	-0.370	0.073
BLYP 6-31g**	0.752	0.680	-0.231	-0.020	-1.945	1.927	-0.244	0.617	0.251	0.486	-0.340	0.073
SVWN 6-311g	0.433	0.248	0.491	-0.048	-1.933	1.844	-0.245	0.605	0.265	0.498	-0.360	0.073
SVWN 6-311g**	0.675	0.516	0.009	-0.045	-1.956	1.861	-0.240	0.615	0.254	0.481	-0.330	0.073
SVWN 6-31g	0.422	0.334	0.407	-0.045	-1.931	1.851	-0.245	0.613	0.256	0.499	-0.363	0.073
SVWN 6-31g**	0.639	0.828	-0.303