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

Compare vibrational frequencies for two calculations for H₂OH₂CO (water formaldehyde 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	3744	3659	84.6	1.023	1.081	1.078	0.003	1.003	118.29	89.60	28.69	1.320
2	A	A	3634	3513	121.6	1.035	1.048	1.049	-0.001	0.999	85.36	98.85	-13.49	0.864
3	A	A	2947	2970	-23.3	0.992	1.119	1.121	-0.002	0.998	73.03	58.45	14.57	1.249
4	A	A	2864	2875	-11.6	0.996	1.053	1.049	0.004	1.004	54.16	54.14	0.02	1.000
5	A	A	1803	1663	139.9	1.084	7.074	3.461	3.613	2.044	150.99	29.59	121.40	5.103
6	A	A	1659	1659	-0.0	1.000	1.079	1.176	-0.097	0.917	101.81	98.04	3.77	1.038
7	A	A	1503	1482	20.8	1.014	1.106	1.205	-0.099	0.918	15.75	10.86	4.89	1.450
8	A	A	1247	1226	21.2	1.017	1.338	1.325	0.013	1.010	16.97	4.74	12.23	3.582
9	A	A	1212	1157	55.1	1.048	1.363	1.355	0.009	1.006	0.77	4.57	-3.80	0.168
10	A	A	471	557	-86.4	0.845	1.056	1.046	0.010	1.010	246.88	247.56	-0.68	0.997
11	A	A	274	314	-39.6	0.874	1.103	1.081	0.021	1.020	115.42	86.30	29.12	1.337
12	A	A	171	215	-43.9	0.796	1.098	1.084	0.014	1.013	27.62	40.91	-13.29	0.675
13	A	A	156	186	-30.0	0.839	4.119	4.380	-0.261	0.940	32.01	35.06	-3.04	0.913
14	A	A	118	158	-39.3	0.751	1.074	1.085	-0.012	0.989	123.06	114.73	8.33	1.073
15	A	A	104	144	-39.5	0.725	3.352	3.601	-0.248	0.931	46.36	32.88	13.48	1.410
scaled by			0.8985	0.943