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 C6H4O2 (parabenzoquinone)

LSDA/cc-pVTZ

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1   -3062 Ag 3062  
2   -1686 Ag 1686  
3   -1667 Ag 1667  
4   -1147 Ag 1147  
5   -770 Ag 770  
6   -443 Ag 443  
7     Au    
8     Au    
9   -745 B1g 745 B2G in ref
10   -3062 B1u 3062 B2G in ref
11   -1668 B1u 1668 B2G in ref
12   -1354 B1u 1354 B2G in ref
13   -944 B1u 944 B2G in ref
14   -728 B1u 728 B2G in ref
15   -998 B2g 998 B3G in ref
16   -794 B2g 794 B3G in ref
17   -241 B2g 241 B3G in ref
18   -3062 B2u 3062 B3U in ref
19   -1592 B2u 1592 B3U in ref
20   -1299 B2u 1299 B3U in ref
21   -1066 B2u 1066 B3U in ref
22   -408 B2u 408 B3U in ref
23   -3044 B3g 3044 B1G in ref
24   -1374 B3g 1374 B1G in ref
25   -1211 B3g 1211 B1G in ref
26   -600 B3g 600 B1G in ref
27   -476 B3g 476 B1G in ref
28   -882 B3u 882 B1U in ref
29   -505 B3u 505 B1U in ref
30   -109 B3u 109 B1U in ref
The calculated vibrational frequencies were scaled by 0.9885

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.