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 C6H4O2 (parabenzoquinone)

mPW1PW91/6-31G(2df,p)

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 3086 24 Ag 3062  
2 Ag 1707 21 Ag 1686  
3 Ag 1636 -31 Ag 1667  
4 Ag 1107 -40 Ag 1147  
5 Ag 750 -20 Ag 770  
6 Ag 431 -12 Ag 443  
7 Au 981   Au    
8 Au 320   Au    
9 B1g 736 -9 B1g 745 B2G in ref
10 B1u 3067 5 B1u 3062 B2G in ref
11 B1u 1710 42 B1u 1668 B2G in ref
12 B1u 1317 -37 B1u 1354 B2G in ref
13 B1u 904 -40 B1u 944 B2G in ref
14 B1u 727 -1 B1u 728 B2G in ref
15 B2g 1000 2 B2g 998 B3G in ref
16 B2g 792 -2 B2g 794 B3G in ref
17 B2g 228 -13 B2g 241 B3G in ref
18 B2u 3084 22 B2u 3062 B3U in ref
19 B2u 1602 10 B2u 1592 B3U in ref
20 B2u 1272 -27 B2u 1299 B3U in ref
21 B2u 1031 -35 B2u 1066 B3U in ref
22 B2u 395 -13 B2u 408 B3U in ref
23 B3g 3067 23 B3g 3044 B1G in ref
24 B3g 1338 -36 B3g 1374 B1G in ref
25 B3g 1177 -34 B3g 1211 B1G in ref
26 B3g 577 -23 B3g 600 B1G in ref
27 B3g 421 -55 B3g 476 B1G in ref
28 B3u 885 3 B3u 882 B1U in ref
29 B3u 498 -7 B3u 505 B1U in ref
30 B3u 90 -19 B3u 109 B1U in ref
The calculated vibrational frequencies were scaled by 0.9547

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.