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)

B1B95/STO-3G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A 3085 95 A 2990  
2 A 3074 91 A 2983  
3 A 2924 11 A 2913  
4 A 1485 59 A 1426  
5 A 1484 65 A 1419  
6 A 1373 62 A 1311  
7 A 967 12 A 955  
8 A 941 -8 A 949  
9 A 735 41 A 694  
10 A 530 21 A 509  
11 A 236 -4 A 240  
12 A 175 41 A 134  
13 A 95 -22 A 117  
14 B 3085 95 B 2990  
15 B 3071 88 B 2983  
16 B 2921 6 B 2915  
17 B 1486 56 B 1430  
18 B 1472 57 B 1415  
19 B 1353 50 B 1303  
20 B 944 -11 B 955  
21 B 935 -14 B 949  
22 B 741 50 B 691  
23 B 247 -27 B 274  
24 B 130 -4 B 134  
The calculated vibrational frequencies were scaled by 0.883

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.