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 B2H6 (Diborane)

LSDA/cc-pVDZ

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 2530 6 Ag 2524  
2 Ag 2137 33 Ag 2104  
3 Ag 1093 -87 Ag 1180  
4 Ag 799 5 Ag 794  
5 Au 801 -32 Au 833 B1 and B2 switched from experimental
6 B1g 2616 25 B1g 2591 B1 and B2 switched from experimental
7 B1g 865 -50 B1g 915 B1 and B2 switched from experimental
8 B1u 2022 107 B1u 1915 B1 and B2 switched from experimental
9 B1u 908 -65 B1u 973 B1 and B2 switched from experimental
10 B2g 1845 77 B2g 1768 B1 and B2 switched from experimental
11 B2g 849 -1 B2g 850 B1 and B2 switched from experimental
12 B2u 2629 17 B2u 2612 B1 and B2 switched from experimental
13 B2u 782 -168 B2u 950 B1 and B2 switched from experimental
14 B2u 240 -128 B2u 368  
15 B3g 854 -158 B3g 1012  
16 B3u 2517 -8 B3u 2525  
17 B3u 1652 50 B3u 1602  
18 B3u 1089 -88 B3u 1177  
The calculated vibrational frequencies were scaled by 0.989

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.