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/6-31G*

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 2986 -33 A1 3019  
2 A1 2886 -51 A1 2937  
3 A1 1817 86 A1 1731  
4 A1 1450 15 A1 1435  
5 A1 1389 25 A1 1364  
6 A1 1070 4 A1 1066  
7 A1 760 -17 A1 777  
8 A1 360 -25 A1 385  
9 A2 2928 -35 A2 2963  
10 A2 1447 21 A2 1426  
11 A2 881 4 A2 877  
12 A2 46 -31 A2 77  
13 B1 2936 -36 B1 2972  
14 B1 1467 13 B1 1454  
15 B1 1114 23 B1 1091  
16 B1 477 -7 B1 484  
17 B1 129 4 B1 125  
18 B2 2985 -34 B2 3019  
19 B2 2879 -58 B2 2937  
20 B2 1444 34 B2 1410  
21 B2 1397 33 B2 1364  
22 B2 1215 -1 B2 1216  
23 B2 884 -7 B2 891  
24 B2 517 -13 B2 530  
The calculated vibrational frequencies were scaled by 0.8985

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.