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)

DREIDING

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1   -2524 Ag 2524  
2   -2104 Ag 2104  
3   -1180 Ag 1180  
4   -794 Ag 794  
5   -833 Au 833 B1 and B2 switched from experimental
6   -2591 B1g 2591 B1 and B2 switched from experimental
7   -915 B1g 915 B1 and B2 switched from experimental
8   -1915 B1u 1915 B1 and B2 switched from experimental
9   -973 B1u 973 B1 and B2 switched from experimental
10   -1768 B2g 1768 B1 and B2 switched from experimental
11   -850 B2g 850 B1 and B2 switched from experimental
12   -2612 B2u 2612 B1 and B2 switched from experimental
13   -950 B2u 950 B1 and B2 switched from experimental
14   -368 B2u 368  
15   -1012 B3g 1012  
16   -2525 B3u 2525  
17   -1602 B3u 1602  
18   -1177 B3u 1177  
The calculated vibrational frequencies were scaled by 0.936

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.