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 C2H6O2S (Dimethyl sulfone)

B3LYP/6-311G*

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3056 38 A1 3018 B1 & B2 reversed
2 A1 2963 27 A1 2936  
3 A1 1427 -24 A1 1451  
4 A1 1329 -8 A1 1337  
5 A1 1087 -34 A1 1121  
6 A1 983 -30 A1 1013  
7 A1 630 -73 A1 703  
8 A1 453 -43 A1 496  
9 A1 259 -35 A1 294  
10 A2 3060 36 A2 3024  
11 A2 1415 10 A2 1405  
12 A2 916 -21 A2 937  
13 A2 277 -49 A2 326  
14 A2 178   A2   CH3 torsion
15 B1 3064 39 B1 3025 B1 & B2 reversed
16 B1 1431 3 B1 1428 B1 & B2 reversed
17 B1 1263 -6 B1 1269 B1 & B2 reversed
18 B1 972 -14 B1 986 B1 & B2 reversed
19 B1 341 -55 B1 396 B1 & B2 reversed
20 B1 206 -56 B1 262 B1 & B2 reversed
21 B2 3055 38 B2 3017 B1 & B2 reversed
22 B2 2960 24 B2 2936 B1 & B2 reversed
23 B2 1417 -21 B2 1438 B1 & B2 reversed
24 B2 1310 -12 B2 1322 B1 & B2 reversed
25 B2 927 -31 B2 958 B1 & B2 reversed
26 B2 698 -73 B2 771 B1 & B2 reversed
27 B2 426 -39 B2 465 B1 & B2 reversed
The calculated vibrational frequencies were scaled by 0.9663

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.