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

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

Compare vibrational frequencies in CCCBDB for CH3CSCH3 (Thioacetone)


Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 2997        
2 A1 2912        
3 A1 1372        
4 A1 1307        
5 A1 1294        
6 A1 1009        
7 A1 770        
8 A1 365 2 A1 363  
9 A2 2898        
10 A2 1310        
11 A2 919        
12 A2 79        
13 B1 2899        
14 B1 1316        
15 B1 1062        
16 B1 460        
17 B1 123 -30 B1 153  
18 B2 2996        
19 B2 2910        
20 B2 1359        
21 B2 1324        
22 B2 1301        
23 B2 959        
24 B2 325        
The calculated vibrational frequencies were scaled by 0.9535

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.