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 C3H8O2S ((Methylsulphonyl)ethane)

B3PW91/cc-pVTZ

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A 3056 45 ?a 3011  
2 A 3047   ?a    
3 A 3021 43 ?a 2978  
4 A 3002 39 ?a 2963  
5 A 2992   ?a    
6 A 2949   ?a    
7 A 2948 22 ?a 2926  
8 A 2933 41 ?a 2892  
9 A 1439 -32 ?a 1471  
10 A 1434 -25 ?a 1459  
11 A 1396 -10 ?a 1406  
12 A 1392 -29 ?a 1421  
13 A 1387 66 ?a 1321  
14 A 1354 -74 ?a 1428  
15 A 1295 27 ?a 1268  
16 A 1278 -0 ?a 1278  
17 A 1245 -74 ?a 1319  
18 A 1210 71 ?a 1139  
19 A 1107 -106 ?a 1213  
20 A 1038 48 ?a 990  
21 A 1015 45 ?a 970  
22 A 952 -15 ?a 967  
23 A 920 -34 ?a 954  
24 A 912 -148 ?a 1060  
25 A 761 -41 ?a 802  
26 A 691 -78 ?a 769  
27 A 620 -54 ?a 674  
28 A 475 -44 ?a 519  
29 A 424 -67 ?a 491  
30 A 380 -4 ?a 384  
31 A 298   ?a    
32 A 266 -58 ?a 324  
33 A 208 -49 ?a 257  
34 A 193   ?a    
35 A 178   ?a    
36 A 81   ?a    
The calculated vibrational frequencies were scaled by 0.9616

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.