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 CH3SSCH3 (Disulfide, dimethyl)

CCD/6-311G*

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A 3023 33 A 2990  
2 A 3010 27 A 2983  
3 A 2926 13 A 2913  
4 A 1437 11 A 1426  
5 A 1431 12 A 1419  
6 A 1361 50 A 1311  
7 A 979 24 A 955  
8 A 970 21 A 949  
9 A 710 16 A 694  
10 A 482 -27 A 509  
11 A 234 -6 A 240  
12 A 166 32 A 134  
13 A 95 -22 A 117  
14 B 3022 32 B 2990  
15 B 3009 26 B 2983  
16 B 2924 9 B 2915  
17 B 1442 12 B 1430  
18 B 1423 8 B 1415  
19 B 1353 50 B 1303  
20 B 977 22 B 955  
21 B 971 22 B 949  
22 B 707 16 B 691  
23 B 261 -13 B 274  
24 B 178 44 B 134  
The calculated vibrational frequencies were scaled by 0.9551

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.