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)

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

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 2549 25 Ag 2524  
2 Ag 2126 22 Ag 2104  
3 Ag 1143 -37 Ag 1180  
4 Ag 787 -7 Ag 794  
5 Au 816 -17 Au 833 B1 and B2 switched from experimental
6 B1g 2628 37 B1g 2591 B1 and B2 switched from experimental
7 B1g 898 -17 B1g 915 B1 and B2 switched from experimental
8 B1u 1980 65 B1u 1915 B1 and B2 switched from experimental
9 B1u 948 -25 B1u 973 B1 and B2 switched from experimental
10 B2g 1825 57 B2g 1768 B1 and B2 switched from experimental
11 B2g 865 15 B2g 850 B1 and B2 switched from experimental
12 B2u 2641 29 B2u 2612 B1 and B2 switched from experimental
13 B2u 863 -87 B2u 950 B1 and B2 switched from experimental
14 B2u 300 -68 B2u 368  
15 B3g 933 -79 B3g 1012  
16 B3u 2537 12 B3u 2525  
17 B3u 1660 58 B3u 1602  
18 B3u 1140 -37 B3u 1177  
The calculated vibrational frequencies were scaled by 0.9897

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.