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

Compare vibrational frequencies for two calculations for H₂OH₂O (water 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'	3740	3663	77.1	1.021	1.079	1.076	0.003	1.003	113.16	89.45	23.71	1.265
2	A'	A'	3653	3547	106.0	1.030	1.046	1.045	0.001	1.001	30.15	15.80	14.35	1.908
3	A'	A'	3620	3497	122.9	1.035	1.049	1.050	-0.001	0.999	184.77	215.10	-30.33	0.859
4	A'	A'	1665	1666	-1.5	0.999	1.078	1.078	0.000	1.000	104.02	89.30	14.73	1.165
5	A'	A'	1639	1634	5.4	1.003	1.082	1.082	0.000	1.000	114.67	87.43	27.25	1.312
6	A'	A'	345	412	-66.8	0.838	1.102	1.081	0.021	1.020	95.22	40.20	55.02	2.369
7	A'	A'	163	201	-37.9	0.812	3.389	3.161	0.229	1.072	121.68	169.23	-47.55	0.719
8	A'	A'	122	135	-12.6	0.907	1.275	1.338	-0.063	0.953	262.39	264.37	-1.98	0.992
9	A"	A"	3755	3672	83.3	1.023	1.083	1.081	0.002	1.001	89.90	67.60	22.30	1.330
10	A"	A"	556	636	-80.1	0.874	1.046	1.041	0.005	1.004	217.41	162.69	54.72	1.336
11	A"	A"	128	152	-23.4	0.846	1.068	1.072	-0.003	0.997	155.14	183.58	-28.44	0.845
12	A"	A"	104	86	18.2	1.212	1.024	1.018	0.006	1.006	62.58	50.46	12.13	1.240
scaled by			0.8985	0.943