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 C3H8O2S ((Methylsulphonyl)ethane)

BLYP/6-31G*

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A 3080 69 ?a 3011  
2 A 3080   ?a    
3 A 3047 69 ?a 2978  
4 A 3026 63 ?a 2963  
5 A 3013   ?a    
6 A 2981   ?a    
7 A 2975 49 ?a 2926  
8 A 2960 68 ?a 2892  
9 A 1484 13 ?a 1471  
10 A 1476 17 ?a 1459  
11 A 1442 36 ?a 1406  
12 A 1438 17 ?a 1421  
13 A 1433 112 ?a 1321  
14 A 1389 -39 ?a 1428  
15 A 1311 43 ?a 1268  
16 A 1272 -6 ?a 1278  
17 A 1240 -79 ?a 1319  
18 A 1224 85 ?a 1139  
19 A 1071 -142 ?a 1213  
20 A 1040 50 ?a 990  
21 A 1013 43 ?a 970  
22 A 952 -15 ?a 967  
23 A 937 -17 ?a 954  
24 A 931 -129 ?a 1060  
25 A 768 -34 ?a 802  
26 A 663 -106 ?a 769  
27 A 573 -101 ?a 674  
28 A 457 -62 ?a 519  
29 A 403 -88 ?a 491  
30 A 363 -21 ?a 384  
31 A 288   ?a    
32 A 263 -61 ?a 324  
33 A 211 -46 ?a 257  
34 A 193   ?a    
35 A 182   ?a    
36 A 82   ?a    
The calculated vibrational frequencies were scaled by 0.9919

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.