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

Compare vibrational frequencies for two calculations for C₂H₅Br (Ethyl bromide)

	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'	2967	3018	-51.3	0.983	1.060	1.099	-0.039	0.965	33.39	13.52	19.88	2.470
2	A'	A'	2944	3018	-74.1	0.975	1.094	1.099	-0.005	0.995	10.31	13.49	-3.18	0.764
3	A'	A'	2884	2988	-104.3	0.965	1.041	1.059	-0.018	0.983	28.53	8.53	20.00	3.344
4	A'	A'	1475	2988	-1512.6	0.494	1.056	1.059	-0.003	0.997	1.41	8.55	-7.14	0.165
5	A'	A'	1471	2934	-1462.4	0.502	1.102	1.038	0.064	1.062	1.34	13.22	-11.88	0.102
6	A'	A'	1406	2934	-1527.7	0.479	1.232	1.038	0.194	1.187	2.43	13.25	-10.82	0.183
7	A'	A'	1271	1473	-202.1	0.863	1.250	1.049	0.200	1.191	83.78	2.90	80.88	28.874
8	A'	A'	1053	1473	-420.4	0.715	1.807	1.049	0.758	1.722	0.82	2.89	-2.07	0.284
9	A'	A'	941	1462	-520.4	0.644	1.931	1.102	0.829	1.752	12.33	1.24	11.10	9.959
10	A'	A'	540	1462	-922.0	0.369	4.155	1.102	3.053	3.771	31.00	1.24	29.76	25.023
11	A'	A'	278	1387	-1109.0	0.201	3.251	1.240	2.011	2.621	2.67	6.03	-3.35	0.443
12	A"	A'	3026	1387	1638.2	2.181	1.113	1.240	-0.128	0.897	12.17	6.03	6.14	2.019
13	A"	A'	2967	1255	1711.9	2.364	1.106	1.267	-0.161	0.873	15.92	55.29	-39.37	0.288
14	A"	A'	1466	1255	210.7	1.168	1.039	1.267	-0.227	0.821	6.58	55.30	-48.72	0.119
15	A"	A'	1245	1058	187.2	1.177	1.244	2.192	-0.949	0.567	0.30	0.22	0.09	1.394
16	A"	A'	1018	1058	-39.4	0.963	1.167	2.193	-1.026	0.532	0.26	0.22	0.04	1.203
17	A"	A'	749	955	-205.9	0.784	1.116	1.630	-0.514	0.685	2.87	12.01	-9.14	0.239
18	A"	A'	249	955	-706.5	0.260	1.076	1.630	-0.553	0.660	0.05	12.02	-11.97	0.004
scaled by			0.8985	0.943