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=FULL/3-21G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A 3088 98 A 2990  
2 A 3067 84 A 2983  
3 A 2977 64 A 2913  
4 A 1499 73 A 1426  
5 A 1492 73 A 1419  
6 A 1364 53 A 1311  
7 A 963 8 A 955  
8 A 962 13 A 949  
9 A 613 -81 A 694  
10 A 398 -111 A 509  
11 A 186 -54 A 240  
12 A 131 -3 A 134  
13 A 75 -42 A 117  
14 B 3088 98 B 2990  
15 B 3067 84 B 2983  
16 B 2977 62 B 2915  
17 B 1503 73 B 1430  
18 B 1486 71 B 1415  
19 B 1357 54 B 1303  
20 B 967 12 B 955  
21 B 959 10 B 949  
22 B 610 -81 B 691  
23 B 218 -56 B 274  
24 B 144 10 B 134  
The calculated vibrational frequencies were scaled by 0.9548

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.