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)-)

PBEPBE/6-31G*

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A' 3048 57 A' 2991  
2 A' 3023 66 A' 2957  
3 A' 2950 30 A' 2920  
4 A' 2940 69 A' 2871  
5 A' 2934 104 A' 2830  
6 A' 1465 4 A' 1461  
7 A' 1448 13 A' 1435  
8 A' 1441 14 A' 1427  
9 A' 1370 -7 A' 1377  
10 A' 1322 1 A' 1321  
11 A' 1254 -8 A' 1262  
12 A' 1059 -1 A' 1060  
13 A' 973   A'    
14 A' 938 -30 A' 968  
15 A' 707 -20 A' 727  
16 A' 656 2 A' 654  
17 A' 332 -21 A' 353  
18 A' 185 -42 A' 227  
19 A" 3030 39 A" 2991  
20 A" 3017 60 A" 2957  
21 A" 2978 58 A" 2920  
22 A" 1454 5 A" 1449  
23 A" 1429 -6 A" 1435  
24 A" 1222 -17 A" 1239  
25 A" 1016   A"    
26 A" 944 -10 A" 954  
27 A" 768 11 A" 757  
28 A" 241   A"    
29 A" 163   A"    
30 A" 69   A"    
The calculated vibrational frequencies were scaled by 0.9857

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.