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

Compare vibrational frequencies for two calculations for H₂OHCOOH (Water formic acid dimer 2)

	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	73	95	-21.2	0.776	1.935	1.825	0.111	1.061	15.96	14.46	1.50	1.104
2	A	A	79	105	-26.1	0.752	5.503	6.565	-1.062	0.838	16.87	15.20	1.67	1.110
3	A	A	140	165	-25.9	0.844	2.394	7.076	-4.682	0.338	37.57	0.97	36.60	38.733
4	A	A	146	191	-45.2	0.763	1.567	1.124	0.443	1.394	85.72	116.32	-30.60	0.737
5	A	A	255	269	-13.7	0.949	1.098	1.084	0.013	1.012	126.10	107.54	18.56	1.173
6	A	A	467	539	-71.9	0.867	1.060	1.073	-0.013	0.988	315.87	358.44	-42.57	0.881
7	A	A	628	602	26.7	1.044	3.429	3.292	0.137	1.042	61.10	29.99	31.12	2.038
8	A	A	654	683	-28.9	0.958	1.246	1.291	-0.045	0.965	214.50	172.54	41.96	1.243
9	A	A	1089	1035	53.8	1.052	1.577	1.489	0.088	1.059	1.10	3.58	-2.48	0.307
10	A	A	1156	1107	49.2	1.044	2.720	2.718	0.002	1.001	289.95	241.12	48.83	1.203
11	A	A	1301	1275	26.7	1.021	1.842	1.924	-0.081	0.958	25.72	14.74	10.98	1.745
12	A	A	1395	1356	39.3	1.029	1.188	1.146	0.042	1.037	13.16	2.95	10.21	4.455
13	A	A	1657	1656	0.4	1.000	1.079	1.081	-0.002	0.998	108.77	85.58	23.19	1.271
14	A	A	1800	1708	91.7	1.054	7.876	7.824	0.052	1.007	484.77	298.40	186.37	1.625
15	A	A	3017	3026	-9.1	0.997	1.098	1.096	0.002	1.002	21.22	10.90	10.32	1.947
16	A	A	3629	3472	156.8	1.045	1.065	1.064	0.001	1.001	140.83	81.22	59.61	1.734
17	A	A	3635	3518	117.1	1.033	1.048	1.048	-0.000	1.000	51.47	77.48	-26.01	0.664
18	A	A	3744	3659	84.8	1.023	1.081	1.079	0.002	1.002	114.63	90.75	23.89	1.263
scaled by			0.8985	0.943