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)

BLYP/cc-pVTZ

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3055 36 A1 3019  
2 A1 2952 15 A1 2937  
3 A1 1704 -27 A1 1731  
4 A1 1431 -4 A1 1435  
5 A1 1343 -21 A1 1364  
6 A1 1051 -15 A1 1066  
7 A1 743 -34 A1 777  
8 A1 368 -17 A1 385  
9 A2 2990 27 A2 2963  
10 A2 1426 0 A2 1426  
11 A2 858 -19 A2 877  
12 A2 12 -65 A2 77  
13 B1 2998 26 B1 2972  
14 B1 1448 -6 B1 1454  
15 B1 1081 -10 B1 1091  
16 B1 473 -11 B1 484  
17 B1 127 2 B1 125  
18 B2 3054 35 B2 3019  
19 B2 2944 7 B2 2937  
20 B2 1422 12 B2 1410  
21 B2 1338 -26 B2 1364  
22 B2 1182 -34 B2 1216  
23 B2 847 -44 B2 891  
24 B2 516 -14 B2 530  
The calculated vibrational frequencies were scaled by 0.997

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.