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

Compare vibrational frequencies for two calculations for NH₂CSNH₂ (Thiourea)

	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	3556	3508	48.2	1.014	1.106	1.101	0.005	1.005	58.25	30.54	27.70	1.907
2	A	A	3441	3387	54.6	1.016	1.049	1.049	-0.000	1.000	34.50	21.92	12.58	1.574
3	A	A	1646	1607	38.8	1.024	1.168	1.184	-0.015	0.987	107.48	80.09	27.39	1.342
4	A	A	1384	1386	-2.1	0.998	2.588	2.711	-0.124	0.954	374.29	335.05	39.24	1.117
5	A	A	1044	1045	-0.8	0.999	2.142	1.839	0.303	1.165	76.42	69.17	7.25	1.105
6	A	A	714	755	-40.9	0.946	4.283	5.311	-1.028	0.806	33.36	4.30	29.06	7.762
7	A	A	475	552	-76.9	0.861	1.116	1.311	-0.195	0.851	0.13	176.27	-176.14	0.001
8	A	A	447	448	-0.9	0.998	3.029	2.280	0.749	1.328	5.25	10.39	-5.14	0.506
9	A	A	210	368	-158.0	0.571	1.152	1.130	0.023	1.020	88.36	157.62	-69.25	0.561
10	B	B	3555	3508	47.4	1.014	1.104	1.100	0.004	1.004	88.49	60.72	27.77	1.457
11	B	B	3434	3382	51.7	1.015	1.047	1.048	-0.000	1.000	108.75	75.14	33.60	1.447
12	B	B	1621	1586	35.7	1.023	1.279	1.256	0.023	1.019	274.83	206.05	68.79	1.334
13	B	B	1414	1381	32.9	1.024	3.409	3.314	0.096	1.029	164.24	98.92	65.32	1.660
14	B	B	1045	1051	-5.6	0.995	1.303	1.295	0.007	1.006	12.48	13.25	-0.77	0.942
15	B	B	638	617	20.6	1.033	6.566	4.068	2.497	1.614	13.76	148.35	-134.59	0.093
16	B	B	584	571	12.4	1.022	1.098	1.249	-0.151	0.879	77.06	171.28	-94.22	0.450
17	B	B	386	410	-24.3	0.941	3.908	1.209	2.700	3.233	4.48	236.95	-232.47	0.019
18	B	B	326	390	-64.5	0.835	1.190	3.828	-2.638	0.311	549.25	1.93	547.32	285.221
scaled by			0.8985	0.943