National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 17bSeptember 2015
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 CH3SSCH3 (Disulfide, dimethyl)

MP2/CEP-121G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A 3061 71 A 2990  
2 A 3047 64 A 2983  
3 A 2923 10 A 2913  
4 A 1443 17 A 1426  
5 A 1429 10 A 1419  
6 A 1374 63 A 1311  
7 A 978 23 A 955  
8 A 970 21 A 949  
9 A 647 -47 A 694  
10 A 417 -92 A 509  
11 A 194 -46 A 240  
12 A 142 8 A 134  
13 A 74 -43 A 117  
14 B 3060 70 B 2990  
15 B 3046 63 B 2983  
16 B 2922 7 B 2915  
17 B 1447 17 B 1430  
18 B 1423 8 B 1415  
19 B 1368 65 B 1303  
20 B 975 20 B 955  
21 B 973 24 B 949  
22 B 644 -47 B 691  
23 B 217 -57 B 274  
24 B 155 21 B 134  
The calculated vibrational frequencies were scaled by 0.976

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.