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 CH3SCH3 (Dimethyl sulfide)

B3LYP/CEP-121G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3051 53 A1 2998  
2 A1 2927 -3 A1 2930  
3 A1 1462 18 A1 1444  
4 A1 1346 15 A1 1331  
5 A1 1030 57 A1 973  
6 A1 624 -71 A1 695  
7 A1 233 -49 A1 282  
8 A2 3035 83 A2 2952  
9 A2 1445 25 A2 1420  
10 A2 930 11 A2 919  
11 A2 149        
12 B1 3031 61 B1 2970  
13 B1 1452 13 B1 1439  
14 B1 965 -8 B1 973  
15 B1 152 -30 B1 182  
16 B2 3051 53 B2 2998  
17 B2 2928 -2 B2 2930  
18 B2 1453 9 B2 1444  
19 B2 1321 6 B2 1315  
20 B2 901 -2 B2 903  
21 B2 673 -70 B2 743  
The calculated vibrational frequencies were scaled by 0.9745

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.