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

Compare vibrational frequencies for two calculations for CHOCH₂OH (hydroxy acetaldehyde)

	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'	3643	3466	177.0	1.051	1.066	1.065	0.001	1.001	88.62	66.36	22.26	1.335
2	A'	A'	2878	2889	-10.8	0.996	1.079	1.065	0.014	1.013	105.13	62.87	42.26	1.672
3	A'	A'	2856	2870	-13.8	0.995	1.069	1.081	-0.013	0.988	18.85	42.48	-23.63	0.444
4	A'	A'	1817	1678	139.1	1.083	10.060	8.696	1.364	1.157	189.49	70.18	119.31	2.700
5	A'	A'	1480	1466	14.0	1.010	1.092	1.083	0.009	1.008	4.17	8.26	-4.09	0.505
6	A'	A'	1436	1407	29.3	1.021	1.427	1.341	0.085	1.064	74.20	88.56	-14.35	0.838
7	A'	A'	1380	1351	29.7	1.022	1.204	1.216	-0.012	0.990	18.99	11.56	7.43	1.642
8	A'	A'	1273	1263	9.9	1.008	1.393	1.488	-0.095	0.936	71.54	54.86	16.68	1.304
9	A'	A'	1126	1092	34.9	1.032	2.901	2.909	-0.008	0.997	89.49	68.05	21.44	1.315
10	A'	A'	847	852	-4.5	0.995	3.061	3.078	-0.018	0.994	46.59	47.15	-0.56	0.988
11	A'	A'	737	728	8.2	1.011	4.919	5.225	-0.306	0.942	22.71	10.24	12.46	2.217
12	A'	A'	289	296	-7.1	0.976	6.580	6.633	-0.053	0.992	23.38	22.01	1.37	1.062
13	A"	A"	2887	2920	-32.8	0.989	1.105	1.104	0.000	1.000	44.76	25.23	19.53	1.774
14	A"	A"	1237	1198	39.0	1.033	1.107	1.095	0.012	1.011	1.20	3.78	-2.58	0.318
15	A"	A"	1112	1077	35.5	1.033	1.751	1.777	-0.025	0.986	0.05	0.37	-0.31	0.148
16	A"	A"	734	714	20.8	1.029	1.212	1.195	0.017	1.014	2.33	0.10	2.23	24.516
17	A"	A"	313	371	-57.8	0.844	1.181	1.142	0.039	1.035	117.89	99.26	18.63	1.188
18	A"	A"	130	149	-19.2	0.871	1.763	1.883	-0.120	0.936	21.09	12.12	8.96	1.739
scaled by			0.8985	0.943