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)

QCISD/6-311G*

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 3034 2 Ag 3032  
2 Ag 2882 60 Ag 2822  
3 Ag 1689 9 Ag 1680  
4 Ag 1446 20 Ag 1426  
5 Ag 1186 27 Ag 1159  
6 Ag 831 -23 Ag 854  
7 Ag 518 -12 Ag 530  
8 Au 1183 83 Au 1100  
9 Au 925 -75 Au 1000  
10 Au 353   Au   questionable (listed as 250)
11 B1g 3010 -9 B1g 3019  
12 B1g 1373 -4 B1g 1377  
13 B1g 1325 -33 B1g 1358  
14 B1g 1020   B1g    
15 B1g 552 -22 B1g 574  
16 B1u 2901 26 B1u 2875  
17 B1u 964 8 B1u 956  
18 B1u 605 -17 B1u 622  
19 B1u 85 -23 B1u 108  
20 B2g 2901 24 B2g 2877  
21 B2g 958   B2g    
22 B2g 914 -71 B2g 985  
23 B2g 335 -68 B2g 403  
24 B2u 3031 -99 B2u 3130  
25 B2u 1647 8 B2u 1639  
26 B2u 1354 157 B2u 1197  
27 B2u 1143 -50 B2u 1193  
28 B2u 919 -37 B2u 956  
29 B3g 1189   B3g    
30 B3g 692 -14 B3g 706  
31 B3u 3010 -9 B3u 3019  
32 B3u 2883 58 B3u 2825  
33 B3u 1447 17 B3u 1430  
34 B3u 1392 -13 B3u 1405  
35 B3u 934 -101 B3u 1035  
36 B3u 872 -15 B3u 887  
The calculated vibrational frequencies were scaled by 0.9574

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.