National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 18October 2016
NIST Standard Reference Database 101
IIntroduction
IIExperimental data
IIICalculated data
IVData comparisons
VCost comparisons
VIInput and output files
VIITutorials and Units
VIIILinks to other sites
IXFeedback
XOlder CCCBDB versions
XIIGeometries
XIII Vibrations
XIVReaction data
XVEntropy data
XVIBibliographic data
XVIIIon data
XVIIIBad calculations
XIXIndex of properties
XXH-bond dimers
XXIOddities

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

Compare vibrational frequencies in CCCBDB for CH3COCH3 (Acetone)

HF/SDD

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3006 -13 A1 3019  
2 A1 2892 -45 A1 2937  
3 A1 1697 -34 A1 1731  
4 A1 1461 26 A1 1435  
5 A1 1409 45 A1 1364  
6 A1 1084 18 A1 1066  
7 A1 768 -9 A1 777  
8 A1 363 -22 A1 385  
9 A2 2952 -11 A2 2963  
10 A2 1461 35 A2 1426  
11 A2 913 36 A2 877  
12 A2 27 -50 A2 77  
13 B1 2960 -12 B1 2972  
14 B1 1476 22 B1 1454  
15 B1 1131 40 B1 1091  
16 B1 483 -1 B1 484  
17 B1 133 8 B1 125  
18 B2 3004 -15 B2 3019  
19 B2 2885 -52 B2 2937  
20 B2 1456 46 B2 1410  
21 B2 1404 40 B2 1364  
22 B2 1243 27 B2 1216  
23 B2 916 25 B2 891  
24 B2 510 -20 B2 530  
The calculated vibrational frequencies were scaled by 0.9004

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.