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

Compare vibrational frequencies for two calculations for H₂OHCOOH (Water formic acid dimer 1)

	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	3757	3674	83.1	1.023	1.083	1.081	0.002	1.002	93.76	79.24	14.52	1.183
2	A	A	3654	3547	106.7	1.030	1.046	1.046	0.000	1.000	26.42	21.89	4.53	1.207
3	A	A	3629	3474	155.2	1.045	1.065	1.064	0.001	1.001	113.57	74.54	39.03	1.524
4	A	A	3019	3022	-2.6	0.999	1.099	1.097	0.002	1.002	17.98	8.97	9.00	2.003
5	A	A	1827	1731	95.2	1.055	7.765	7.550	0.215	1.028	449.62	257.78	191.84	1.744
6	A	A	1644	1645	-0.5	1.000	1.081	1.081	-0.000	1.000	111.94	83.59	28.35	1.339
7	A	A	1393	1356	37.4	1.028	1.151	1.131	0.020	1.017	16.87	8.92	7.95	1.892
8	A	A	1280	1237	43.2	1.035	1.650	1.646	0.004	1.003	11.71	4.26	7.45	2.751
9	A	A	1134	1072	62.2	1.058	3.585	3.777	-0.192	0.949	320.40	289.13	31.27	1.108
10	A	A	1081	1023	58.2	1.057	1.584	1.501	0.083	1.055	1.20	3.51	-2.31	0.341
11	A	A	638	657	-19.1	0.971	1.238	1.274	-0.037	0.971	211.53	173.33	38.20	1.220
12	A	A	622	590	32.3	1.055	3.443	3.467	-0.024	0.993	63.52	49.66	13.86	1.279
13	A	A	340	431	-91.1	0.789	1.078	1.055	0.023	1.022	234.86	261.45	-26.59	0.898
14	A	A	194	214	-19.9	0.907	1.133	1.158	-0.025	0.978	144.87	124.89	19.98	1.160
15	A	A	121	164	-43.7	0.734	1.125	1.045	0.080	1.076	92.56	96.20	-3.64	0.962
16	A	A	107	138	-31.1	0.774	5.396	6.963	-1.568	0.775	6.91	0.42	6.48	16.389
17	A	A	79	103	-23.7	0.770	5.366	6.925	-1.559	0.775	32.30	15.35	16.95	2.104
18	A	A	58	72	-14.8	0.796	2.029	2.016	0.013	1.006	9.61	12.57	-2.96	0.764
scaled by			0.8985	0.943