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

Compare vibrational frequencies for two calculations for CH₃CONH₂ (Acetamide)

	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	3564	3540	23.3	1.007	1.105	1.104	0.002	1.002	51.58	40.12	11.46	1.286
2	A	A	3448	3414	33.9	1.010	1.047	1.046	0.001	1.001	50.31	42.05	8.26	1.196
3	A	A	2997	3062	-65.2	0.979	1.102	1.103	-0.001	0.999	10.54	3.55	6.99	2.971
4	A	A	2943	3015	-72.0	0.976	1.101	1.102	-0.001	0.999	21.15	8.40	12.75	2.518
5	A	A	2889	2938	-48.5	0.983	1.041	1.038	0.003	1.003	8.95	4.99	3.96	1.793
6	A	A	1786	1721	64.7	1.038	9.129	7.978	1.151	1.144	440.09	251.08	189.02	1.753
7	A	A	1616	1572	44.1	1.028	1.226	1.250	-0.024	0.981	120.64	99.56	21.08	1.212
8	A	A	1464	1458	5.9	1.004	1.052	1.049	0.003	1.003	7.29	9.62	-2.33	0.758
9	A	A	1453	1452	0.7	1.000	1.065	1.057	0.008	1.007	8.16	11.79	-3.63	0.692
10	A	A	1404	1376	28.1	1.020	1.516	1.651	-0.136	0.918	72.31	83.35	-11.03	0.868
11	A	A	1315	1308	7.6	1.006	2.352	2.123	0.229	1.108	149.20	91.80	57.40	1.625
12	A	A	1116	1091	25.1	1.023	1.658	1.636	0.022	1.014	0.87	0.36	0.51	2.428
13	A	A	1051	1025	25.4	1.025	1.784	1.693	0.091	1.054	9.40	4.90	4.50	1.917
14	A	A	969	952	17.4	1.018	1.517	1.515	0.002	1.001	13.68	7.87	5.81	1.738
15	A	A	822	822	0.4	1.000	3.062	3.065	-0.003	0.999	0.86	1.66	-0.80	0.520
16	A	A	626	608	17.9	1.029	1.836	1.796	0.040	1.022	28.32	25.08	3.24	1.129
17	A	A	540	525	15.2	1.029	3.160	3.324	-0.164	0.951	24.66	18.68	5.98	1.320
18	A	A	498	492	5.7	1.012	1.287	1.339	-0.052	0.961	6.09	23.93	-17.83	0.255
19	A	A	403	401	1.6	1.004	2.295	2.263	0.032	1.014	4.31	6.72	-2.41	0.642
20	A	A	201	307	-106.3	0.654	1.228	1.242	-0.013	0.989	306.52	267.96	38.56	1.144
21	A	A	42	17	24.9	2.459	1.069	1.073	-0.004	0.996	0.69	0.16	0.53	4.376
scaled by			0.8985	0.943