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

Compare vibrational frequencies for two calculations for C₃H₃N (acrylonitrile)

	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'	3120	3154	-34.2	0.989	1.125	1.125	0.000	1.000	30.97	34.95	-3.98	0.886
2	A'	A'	3050	3069	-18.9	0.994	1.095	1.094	0.001	1.001	1.43	1.07	0.36	1.336
3	A'	A'	3016	3045	-28.9	0.991	1.061	1.058	0.002	1.002	2.70	0.07	2.63	37.554
4	A'	A'	2343	2482	-138.2	0.944	12.653	12.491	0.162	1.013	26.08	1644.43	-1618.34	0.016
5	A'	A'	1663	1601	62.1	1.039	3.939	3.795	0.145	1.038	0.17	2.69	-2.52	0.063
6	A'	A'	1417	1406	11.1	1.008	1.214	1.480	-0.266	0.820	7.67	14.55	-6.88	0.527
7	A'	A'	1292	1273	19.6	1.015	1.298	1.300	-0.003	0.998	1.66	0.20	1.46	8.489
8	A'	A'	1088	1113	-24.7	0.978	1.635	1.798	-0.162	0.910	15.39	43.92	-28.54	0.350
9	A'	A'	877	888	-11.6	0.987	2.385	2.114	0.270	1.128	54.18	81.89	-27.71	0.662
10	A'	A'	567	591	-24.1	0.959	4.147	4.416	-0.269	0.939	0.25	28.30	-28.05	0.009
11	A'	A'	236	221	14.8	1.067	4.017	4.041	-0.024	0.994	4.09	7.96	-3.87	0.514
12	A"	A"	1077	1030	47.2	1.046	1.400	1.438	-0.038	0.974	13.00	17.47	-4.47	0.744
13	A"	A"	997	909	87.5	1.096	1.071	1.342	-0.270	0.798	37.43	30.97	6.46	1.209
14	A"	A"	703	657	46.2	1.070	2.225	2.163	0.062	1.028	15.91	9.83	6.08	1.618
15	A"	A"	353	314	39.1	1.125	2.581	2.842	-0.261	0.908	1.04	0.59	0.46	1.779
scaled by			0.8985	0.943