National Institute of Standards and Technology

Computational Chemistry Comparison and Benchmark DataBase
Release 19	April 2018
NIST Standard Reference Database 101

I	Introduction
II	Experimental data
III	Calculated data
IV	Data comparisons
V	Cost comparisons
VI	Input and output files
VII	Tutorials and Units
VIII	Links to other sites
IX	Feedback
X	Older CCCBDB versions
XII	Geometries
XIII	Vibrations
XIV	Reaction data
XV	Entropy data
XVI	Bibliographic data
XVII	Ion data
XVIII	Bad calculations
XIX	Index of properties
XX	H-bond dimers
XXI	Oddities

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IV.C.1. (XIII.D.1.)

Compare vibrational frequencies in CCCBDB for CH₃NH₂ (methyl amine)

QCISD/cc-pVDZ

Frequency in cm^-1

	Calculated			Experimental
Mode Number	Symmetry	Frequency	diff	Symmetry	Frequency	Comment
1	A'	3350	-11	A'	3361
2	A'	2971	10	A'	2961
3	A'	2882	62	A'	2820
4	A'	1605	-18	A'	1623
5	A'	1439	-34	A'	1473
6	A'	1405	-25	A'	1430
7	A'	1155	25	A'	1130
8	A'	1042	-2	A'	1044
9	A'	879	99	A'	780
10	A"	3426	-1	A"	3427
11	A"	3011	26	A"	2985
12	A"	1457	-28	A"	1485
13	A"	1318	-17	A"	1335
14	A"	946		A"		1195 assignment questionable
15	A"	327	59	A"	268

The calculated vibrational frequencies were scaled by 0.9594

See section XIII.C.3 List or set vibrational scaling factors to change the scale factors used here.
See section III.B.3.c Calculate a vibrational scaling factor for a set of molecules to determine the least squares best scaling factor.
See section III.B.3.b List of vibrational scaling factors and their uncertainties for information on where the above scaling factor is from.