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 C5H12S (Propane, 2-methyl-2-(methylthio)-)

PM3

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1   -2967 A' 2967  
2   -2967 A' 2967  
3   -2967 A' 2967  
4   -2967 A' 2967  
5   -2924 A' 2924  
6   -2875 A' 2875  
7   -2875 A' 2875  
8   -1460 A' 1460  
9   -1460 A' 1460  
10   -1445 A' 1445  
11   -1435 A' 1435  
12   -1391 A' 1391  
13   -1364 A' 1364  
14   -1318 A' 1318  
15   -1210 A' 1210  
16   -1161 A' 1161  
17   -1026 A' 1026  
18     A'    
19   -932 A' 932  
20   -815 A' 815  
21   -722 A' 722  
22   -588 A' 588  
23   -419 A' 419  
24   -367 A' 367  
25   -322 A' 322  
26     A'    
27   -226 A' 226  
28   -2967 A" 2967  
29   -2967 A" 2967  
30   -2967 A" 2967  
31   -2967 A" 2967  
32   -2875 A" 2875  
33   -1460 A" 1460  
34   -1445 A" 1445  
35   -1445 A" 1445  
36   -1435 A" 1435  
37   -1364 A" 1364  
38   -1181 A" 1181  
39   -1026 A" 1026  
40     A"    
41   -952 A" 952  
42   -932 A" 932  
43   -403 A" 403  
44   -305 A" 305  
45     A"    
46     A"    
47     A"    
48     A"    
The calculated vibrational frequencies were scaled by 0.974

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.