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

NIST policy on privacy, security, and accessibility.

Please rate our products
© 2013 copyright by the U.S. Secretary of Commerce on behalf of the United States of America. All rights reserved.

The National Institute of Standards and Technology (NIST) is an agency of the U.S. Department of Commerce.

Please send questions, comments, corrections, additions and suggestions to cccbdb@nist.gov.

return to home page

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

Compare vibrational frequencies in CCCBDB for CH3SCH3 (Dimethyl sulfide)

QCISD/3-21G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3056 58 A1 2998  
2 A1 2962 32 A1 2930  
3 A1 1509 65 A1 1444  
4 A1 1372 41 A1 1331  
5 A1 1031 58 A1 973  
6 A1 590 -105 A1 695  
7 A1 235 -47 A1 282  
8 A2 3050 98 A2 2952  
9 A2 1492 72 A2 1420  
10 A2 940 21 A2 919  
11 A2 158        
12 B1 3047 77 B1 2970  
13 B1 1501 62 B1 1439  
14 B1 968 -5 B1 973  
15 B1 155 -27 B1 182  
16 B2 3057 59 B2 2998  
17 B2 2965 35 B2 2930  
18 B2 1502 58 B2 1444  
19 B2 1348 33 B2 1315  
20 B2 917 14 B2 903  
21 B2 634 -109 B2 743  
The calculated vibrational frequencies were scaled by 0.9692

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.