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 C6H8 (1,4-Cyclohexadiene)

MP2/6-31G*

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 3041 9 Ag 3032  
2 Ag 2885 63 Ag 2822  
3 Ag 1670 -10 Ag 1680  
4 Ag 1450 24 Ag 1426  
5 Ag 1189 30 Ag 1159  
6 Ag 834 -20 Ag 854  
7 Ag 515 -15 Ag 530  
8 Au 1173 73 Au 1100  
9 Au 925 -75 Au 1000  
10 Au 349   Au   questionable (listed as 250)
11 B1g 3020 1 B1g 3019  
12 B1g 1364 -13 B1g 1377  
13 B1g 1324 -34 B1g 1358  
14 B1g 1027   B1g    
15 B1g 548 -26 B1g 574  
16 B1u 2912 37 B1u 2875  
17 B1u 972 16 B1u 956  
18 B1u 605 -17 B1u 622  
19 B1u 79 -29 B1u 108  
20 B2g 2913 36 B2g 2877  
21 B2g 960   B2g    
22 B2g 921 -64 B2g 985  
23 B2g 341 -62 B2g 403  
24 B2u 3040 -90 B2u 3130  
25 B2u 1630 -9 B2u 1639  
26 B2u 1350 153 B2u 1197  
27 B2u 1142 -51 B2u 1193  
28 B2u 922 -34 B2u 956  
29 B3g 1181   B3g    
30 B3g 691 -15 B3g 706  
31 B3u 3020 1 B3u 3019  
32 B3u 2887 62 B3u 2825  
33 B3u 1453 23 B3u 1430  
34 B3u 1391 -14 B3u 1405  
35 B3u 927 -108 B3u 1035  
36 B3u 879 -8 B3u 887  
The calculated vibrational frequencies were scaled by 0.943

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.