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

Compare vibrational frequencies for two calculations for H₂ONH₃ (Water Ammonia Dimer)

	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'	3728	3650	78.6	1.022	1.075	1.072	0.003	1.003	82.81	60.21	22.60	1.375
2	A'	A'	3564	3451	113.0	1.033	1.054	1.090	-0.036	0.967	315.89	7.02	308.88	45.030
3	A'	A'	3436	3416	19.8	1.006	1.091	1.055	0.036	1.034	5.14	391.91	-386.77	0.013
4	A'	A'	3318	3307	10.8	1.003	1.027	1.027	0.000	1.000	3.58	7.16	-3.58	0.500
5	A'	A'	1678	1687	-8.3	0.995	1.076	1.075	0.001	1.001	94.53	75.57	18.96	1.251
6	A'	A'	1659	1650	8.9	1.005	1.066	1.065	0.001	1.001	34.00	32.39	1.61	1.050
7	A'	A'	1126	1129	-2.8	0.998	1.183	1.185	-0.002	0.998	204.81	167.01	37.80	1.226
8	A'	A'	383	436	-53.3	0.878	1.074	1.077	-0.004	0.997	124.69	118.25	6.44	1.054
9	A'	A'	166	198	-31.4	0.841	2.662	3.255	-0.593	0.818	19.31	13.99	5.32	1.380
10	A'	A'	144	163	-19.2	0.883	1.306	1.202	0.103	1.086	46.77	51.17	-4.41	0.914
11	A"	A"	3437	3451	-14.3	0.996	1.091	1.090	0.001	1.001	6.12	7.91	-1.80	0.773
12	A"	A"	1656	1647	9.8	1.006	1.065	1.063	0.001	1.001	25.11	23.89	1.22	1.051
13	A"	A"	605	681	-76.0	0.888	1.054	1.054	-0.000	1.000	245.76	214.54	31.23	1.146
14	A"	A"	138	148	-10.1	0.932	1.061	1.064	-0.003	0.997	45.08	48.39	-3.31	0.932
15	A"	A"	25	20i	45.4	-1.247	1.083	1.084	-0.001	0.999	83.05	75.24	7.81	1.104
scaled by			0.8985	0.943