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)

PBEPBE/6-31+G**

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3088 70 A1 3018 B1 & B2 reversed
2 A1 2976 40 A1 2936  
3 A1 1398 -53 A1 1451  
4 A1 1286 -51 A1 1337  
5 A1 1074 -47 A1 1121  
6 A1 962 -51 A1 1013  
7 A1 625 -78 A1 703  
8 A1 439 -57 A1 496  
9 A1 250 -44 A1 294  
10 A2 3088 64 A2 3024  
11 A2 1388 -17 A2 1405  
12 A2 890 -47 A2 937  
13 A2 267 -59 A2 326  
14 A2 179   A2   CH3 torsion
15 B1 3091 66 B1 3025 B1 & B2 reversed
16 B1 1403 -25 B1 1428 B1 & B2 reversed
17 B1 1246 -23 B1 1269 B1 & B2 reversed
18 B1 943 -43 B1 986 B1 & B2 reversed
19 B1 330 -66 B1 396 B1 & B2 reversed
20 B1 208 -54 B1 262 B1 & B2 reversed
21 B2 3087 70 B2 3017 B1 & B2 reversed
22 B2 2973 37 B2 2936 B1 & B2 reversed
23 B2 1388 -50 B2 1438 B1 & B2 reversed
24 B2 1266 -56 B2 1322 B1 & B2 reversed
25 B2 900 -58 B2 958 B1 & B2 reversed
26 B2 693 -78 B2 771 B1 & B2 reversed
27 B2 413 -52 B2 465 B1 & B2 reversed
The calculated vibrational frequencies were scaled by 0.9886

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.