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 CH3SCH2CH3 (Ethane, (methylthio)-)

mPW1PW91/6-31G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A' 3047 56 A' 2991  
2 A' 2993 36 A' 2957  
3 A' 2933 13 A' 2920  
4 A' 2930 59 A' 2871  
5 A' 2913 83 A' 2830  
6 A' 1471 10 A' 1461  
7 A' 1455 20 A' 1435  
8 A' 1447 20 A' 1427  
9 A' 1392 15 A' 1377  
10 A' 1334 13 A' 1321  
11 A' 1268 6 A' 1262  
12 A' 1066 6 A' 1060  
13 A' 983   A'    
14 A' 953 -15 A' 968  
15 A' 667 -60 A' 727  
16 A' 621 -33 A' 654  
17 A' 324 -29 A' 353  
18 A' 177 -50 A' 227  
19 A" 3028 37 A" 2991  
20 A" 3011 54 A" 2957  
21 A" 2985 65 A" 2920  
22 A" 1462 13 A" 1449  
23 A" 1440 5 A" 1435  
24 A" 1234 -5 A" 1239  
25 A" 1024   A"    
26 A" 951 -3 A" 954  
27 A" 779 22 A" 757  
28 A" 229   A"    
29 A" 143   A"    
30 A" 61   A"    
The calculated vibrational frequencies were scaled by 0.9466

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.