National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 19April 2018
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 C6H12 (2,3-dimethyl-but-2-ene)

PBEPBE/3-21G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1   -2999 Ag 2999  
2   -2862 Ag 2862  
3   -1683 Ag 1683  
4   -1456 Ag 1456  
5   -1397 Ag 1397  
6   -1027 Ag 1027  
7   -690 Ag 690  
8   -411 Ag 411  
9   -2975 Au 2975  
10   -1464 Au 1464  
11   -979 Au 979  
12   -182 Au 182  
13     Au    
14   -2999 B1g 2999  
15   -2900 B1g 2900  
16   -1456 B1g 1456  
17   -1374 B1g 1374  
18   -1269 B1g 1269  
19   -947 B1g 947  
20   -505 B1g 505  
21   -2930 B1u 2930  
22   -1460 B1u 1460  
23   -1028 B1u 1028  
24   -267 B1u 267  
25     B1u    
26   -2999 B2g 2999  
27   -1456 B2g 1456  
28   -1071 B2g 1071  
29   -411 B2g 411  
30     B2g    
31   -3006 B2u 3006  
32   -2879 B2u 2879  
33   -1453 B2u 1453  
34   -1382 B2u 1382  
35   -1165 B2u 1165  
36   -972 B2u 972  
37   -181 B2u 181  
38   -2999 B3g 2999  
39   -1456 B3g 1456  
40   -947 B3g 947  
41     B3g    
42   -3006 B3u 3006  
43   -2879 B3u 2879  
44   -1460 B3u 1460  
45   -1382 B3u 1382  
46   -1172 B3u 1172  
47   -902 B3u 902  
48   -394 B3u 394  
The calculated vibrational frequencies were scaled by 0.9909

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.