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)

MP2/cc-pVDZ

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3076 58 A1 3018 B1 & B2 reversed
2 A1 2955 19 A1 2936  
3 A1 1387 -64 A1 1451  
4 A1 1276 -61 A1 1337  
5 A1 1093 -28 A1 1121  
6 A1 956 -57 A1 1013  
7 A1 659 -44 A1 703  
8 A1 447 -49 A1 496  
9 A1 254 -40 A1 294  
10 A2 3082 58 A2 3024  
11 A2 1376 -29 A2 1405  
12 A2 872 -65 A2 937  
13 A2 267 -59 A2 326  
14 A2 172   A2   CH3 torsion
15 B1 3085 60 B1 3025 B1 & B2 reversed
16 B1 1392 -36 B1 1428 B1 & B2 reversed
17 B1 1279 10 B1 1269 B1 & B2 reversed
18 B1 935 -51 B1 986 B1 & B2 reversed
19 B1 330 -66 B1 396 B1 & B2 reversed
20 B1 206 -56 B1 262 B1 & B2 reversed
21 B2 3075 58 B2 3017 B1 & B2 reversed
22 B2 2953 17 B2 2936 B1 & B2 reversed
23 B2 1377 -61 B2 1438 B1 & B2 reversed
24 B2 1259 -63 B2 1322 B1 & B2 reversed
25 B2 893 -65 B2 958 B1 & B2 reversed
26 B2 713 -58 B2 771 B1 & B2 reversed
27 B2 419 -46 B2 465 B1 & B2 reversed
The calculated vibrational frequencies were scaled by 0.9525

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.