National Institute of Standards and Technology

Computational Chemistry Comparison and Benchmark DataBase
Release 22	May 2022
NIST Standard Reference Database 101

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

Compare vibrational frequencies for two calculations for BCl₃⁺ (Boron Trichloride cation)

A = HF/6-31G*

B = MP2/6-31G*

scale factors=0.8985, 0.943

	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	A1'	A1'		460	470	-9.2	0.980		34.969	34.969	0.000	1.000		0.00	0.00	0.00
2	A2"	A2"		395	410	-14.6	0.964		11.776	11.776	0.000	1.000		14.07	3.87	10.20	3.639
3	E'	E'		1152	1505	-352.2	0.766		12.032	11.880	0.152	1.013		2850.27	12663.44	-9813.17	0.225
4	E'	E'		1152	1505	-352.2	0.766		12.032	11.880	0.152	1.013		2850.27	12663.44	-9813.17	0.225
5	E'	E'		252	283	-30.7	0.892		32.887	34.082	-1.195	0.965		44.84	83.59	-38.76	0.536
6	E'	E'		252	283	-30.7	0.892		32.887	34.082	-1.195	0.965		44.84	83.59	-38.76	0.536
scaled by				0.8985	0.943

See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.