III.G.7. (XIII.B.3.) (XIII.D.5.)

Compare vibrational frequencies for two calculations for CH₃OHH₂O (methanol water dimer)

	symmetry		frequency (cm^-1)				reduced mass (amu)				IR Intensity (km mol^-1)
mode number	A	B	A	B	diff.	ratio	A	B	diff.	ratio	A	B	diff.	ratio
1	A'	A'	3657	3549	108.7	1.031	1.051	1.046	0.005	1.005	36.39	10.92	25.47	3.333
2	A'	A'	3642	3486	155.4	1.045	1.062	1.066	-0.004	0.996	311.63	372.07	-60.44	0.838
3	A'	A'	2952	3021	-68.2	0.977	1.098	1.100	-0.002	0.998	69.81	44.13	25.67	1.582
4	A'	A'	2852	2888	-36.2	0.987	1.037	1.035	0.002	1.002	72.22	62.04	10.17	1.164
5	A'	A'	1638	1631	6.8	1.004	1.082	1.082	-0.000	1.000	109.47	92.73	16.74	1.181
6	A'	A'	1497	1491	6.0	1.004	1.051	1.048	0.003	1.003	2.06	1.94	0.12	1.060
7	A'	A'	1473	1452	20.3	1.014	1.162	1.161	0.001	1.001	14.16	8.51	5.65	1.664
8	A'	A'	1400	1403	-3.1	0.998	1.238	1.195	0.043	1.036	64.22	50.91	13.31	1.261
9	A'	A'	1086	1084	2.0	1.002	1.175	1.174	0.001	1.000	10.87	12.81	-1.93	0.849
10	A'	A'	1078	1047	31.8	1.030	4.900	5.684	-0.784	0.862	126.48	96.09	30.40	1.316
11	A'	A'	240	291	-51.0	0.825	1.414	1.355	0.060	1.044	282.69	280.78	1.91	1.007
12	A'	A'	146	176	-30.0	0.829	3.634	3.868	-0.234	0.940	13.96	6.81	7.16	2.051
13	A'	A'	55	63	-7.9	0.876	2.552	2.678	-0.126	0.953	52.09	53.41	-1.32	0.975
14	A"	A"	3756	3674	82.8	1.023	1.083	1.082	0.002	1.001	89.74	68.43	21.31	1.311
15	A"	A"	2888	2946	-58.0	0.980	1.106	1.106	-0.001	0.999	113.62	78.67	34.94	1.444
16	A"	A"	1485	1476	8.4	1.006	1.051	1.054	-0.003	0.997	0.35	0.87	-0.52	0.407
17	A"	A"	1160	1138	22.7	1.020	1.270	1.262	0.008	1.006	3.99	0.96	3.03	4.150
18	A"	A"	614	697	-82.9	0.881	1.045	1.041	0.004	1.004	190.50	152.98	37.52	1.245
19	A"	A"	186	206	-20.0	0.903	1.103	1.092	0.011	1.010	0.03	5.51	-5.49	0.005
20	A"	A"	81	95	-14.3	0.849	1.019	1.030	-0.011	0.989	10.55	32.29	-21.75	0.327
21	A"	A"	59	53	6.1	1.116	1.108	1.115	-0.007	0.994	66.81	53.97	12.84	1.238
scaled by			0.8985	0.943