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 CH3SOCH3 (Dimethyl sulfoxide)

MP2/SDD

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A' 3090 80 A' 3010  
2 A' 3086 76 A' 3010  
3 A' 2945 12 A' 2933  
4 A' 1454 35 A' 1419  
5 A' 1433 28 A' 1405  
6 A' 1359 55 A' 1304  
7 A' 1025 -77 A' 1102  
8 A' 1003 -13 A' 1016  
9 A' 769 -237 A' 1006  
10 A' 568 -104 A' 672  
11 A' 299 -83 A' 382  
12 A' 238 -70 A' 308  
13 A' 185      
14 A" 3090 80 A" 3010  
15 A" 3084 74 A" 3010  
16 A" 2945 12 A" 2933  
17 A" 1442 -13 A" 1455  
18 A" 1420 -20 A" 1440  
19 A" 1335 16 A" 1319  
20 A" 964 11 A" 953  
21 A" 917 -16 A" 933  
22 A" 608 -87 A" 695  
23 A" 260 -73 A" 333  
24 A" 120      
The calculated vibrational frequencies were scaled by 0.9653

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.