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 2995 -24 A1 3019  
2 A1 2888 -49 A1 2937  
3 A1 1729 -2 A1 1731  
4 A1 1467 32 A1 1435  
5 A1 1421 57 A1 1364  
6 A1 1094 28 A1 1066  
7 A1 773 -4 A1 777  
8 A1 372 -13 A1 385  
9 A2 2937 -26 A2 2963  
10 A2 1467 41 A2 1426  
11 A2 923 46 A2 877  
12 A2 57 -20 A2 77  
13 B1 2944 -28 B1 2972  
14 B1 1484 30 B1 1454  
15 B1 1138 47 B1 1091  
16 B1 488 4 B1 484  
17 B1 128 3 B1 125  
18 B2 2994 -25 B2 3019  
19 B2 2882 -55 B2 2937  
20 B2 1463 53 B2 1410  
21 B2 1415 51 B2 1364  
22 B2 1246 30 B2 1216  
23 B2 923 32 B2 891  
24 B2 521 -9 B2 530  
The calculated vibrational frequencies were scaled by 0.9029

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.