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 B2H6 (Diborane)

LSDA/6-31+G**

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 2534 4 Ag 2530  
2 Ag 2152 64 Ag 2088  
3 Ag 1118 -65 Ag 1183  
4 Ag 811 21 Ag 790  
5 Au 820 -14 Au 833  
6 B1g 2612 16 B1g 2596  
7 B1g 887 -28 B1g 915  
8 B1u 2027 97 B1u 1930  
9 B1u 922 -50 B1u 973  
10 B2g 1861 101 B2g 1760  
11 B2g 869 9 B2g 860  
12 B2u 2625 16 B2u 2609  
13 B2u 815 -134 B2u 949  
14 B2u 268 -100 B2u 369  
15 B3g 887 -133 B3g 1020  
16 B3u 2521 2 B3u 2520  
17 B3u 1669 66 B3u 1603  
18 B3u 1118 -54 B3u 1172  
The calculated vibrational frequencies were scaled by 0.9839

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.