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

Compare vibrational frequencies for two calculations for CH₃NO₂ (Methane, nitro-)

	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'	3027	3075	-47.5	0.985	1.104	1.106	-0.002	0.998	2.50	1.21	1.30	2.078
2	A'	A'	2940	2971	-31.5	0.989	1.033	1.030	0.003	1.002	1.93	1.25	0.68	1.542
3	A'	A'	1517	1448	69.3	1.048	13.112	1.052	12.061	12.470	103.97	10.80	93.18	9.628
4	A'	A'	1456	1381	74.5	1.054	1.055	1.193	-0.138	0.884	11.33	0.91	10.43	12.472
5	A'	A'	1411	1353	57.7	1.043	1.195	12.779	-11.584	0.093	0.12	59.34	-59.21	0.002
6	A'	A'	1142	1105	37.3	1.034	1.586	1.475	0.111	1.075	1.99	0.37	1.62	5.369
7	A'	A'	945	890	55.3	1.062	8.875	8.225	0.650	1.079	4.82	5.63	-0.81	0.856
8	A'	A'	669	634	34.5	1.054	5.748	6.796	-1.048	0.846	42.03	27.37	14.66	1.535
9	A'	A'	620	566	54.1	1.096	3.384	3.840	-0.456	0.881	15.75	4.17	11.58	3.774
10	A"	A"	3059	3098	-39.6	0.987	1.112	1.111	0.002	1.002	1.03	0.08	0.95	12.434
11	A"	A"	1689	1712	-22.5	0.987	9.990	11.782	-1.792	0.848	582.81	83.73	499.08	6.961
12	A"	A"	1444	1443	1.2	1.001	1.059	1.055	0.004	1.004	37.84	19.17	18.67	1.973
13	A"	A"	1108	1085	23.1	1.021	1.386	1.364	0.022	1.016	31.47	2.27	29.20	13.882
14	A"	A"	476	457	18.3	1.040	3.396	3.343	0.053	1.016	1.45	0.49	0.96	2.940
15	A"	A"	19	33	-14.0	0.581	1.096	1.094	0.002	1.002	0.02	0.05	-0.02	0.449
scaled by			0.8985	0.943