National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 18October 2016
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)

B3PW91/cc-pVTZ

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 3081 19 Ag 3062  
2 Ag 1681 -5 Ag 1686  
3 Ag 1627 -40 Ag 1667  
4 Ag 1116 -31 Ag 1147  
5 Ag 750 -20 Ag 770  
6 Ag 436 -7 Ag 443  
7 Au 994   Au    
8 Au 326   Au    
9 B1g 734 -11 B1g 745 B2G in ref
10 B1u 3062 -0 B1u 3062 B2G in ref
11 B1u 1684 16 B1u 1668 B2G in ref
12 B1u 1329 -25 B1u 1354 B2G in ref
13 B1u 915 -29 B1u 944 B2G in ref
14 B1u 729 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 227 -14 B2g 241 B3G in ref
18 B2u 3078 16 B2u 3062 B3U in ref
19 B2u 1593 1 B2u 1592 B3U in ref
20 B2u 1273 -26 B2u 1299 B3U in ref
21 B2u 1041 -25 B2u 1066 B3U in ref
22 B2u 398 -10 B2u 408 B3U in ref
23 B3g 3062 18 B3g 3044 B1G in ref
24 B3g 1347 -27 B3g 1374 B1G in ref
25 B3g 1189 -22 B3g 1211 B1G in ref
26 B3g 580 -20 B3g 600 B1G in ref
27 B3g 433 -43 B3g 476 B1G in ref
28 B3u 885 3 B3u 882 B1U in ref
29 B3u 495 -10 B3u 505 B1U in ref
30 B3u 89 -20 B3u 109 B1U in ref
The calculated vibrational frequencies were scaled by 0.9616

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.