National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 18October 2016
NIST Standard Reference Database 101
IIExperimental data
IIICalculated data
IVData comparisons
VCost comparisons
VIInput and output files
VIITutorials and Units
VIIILinks to other sites
XOlder CCCBDB versions
XIII Vibrations
XIVReaction data
XVEntropy data
XVIBibliographic data
XVIIIon data
XVIIIBad calculations
XIXIndex of properties
XXH-bond dimers

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IV.C.1. (XIII.D.1.)

Compare vibrational frequencies in CCCBDB for Si2H6 (disilane)


Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1g 2012 -140 A1g 2152  
2 A1g 858 -51 A1g 909  
3 A1g 396 -38 A1g 434  
4 A1u 98 -33 A1u 131  
5 A2u 2000 -154 A2u 2154  
6 A2u 790 -53 A2u 844  
7 Eg 2016 -139 Eg 2155 Eg and Eu modes switched
8 Eg 887 -42 Eg 929  
9 Eg 600 -25 Eg 625  
10 Eu 2027 -152 Eu 2179 Eg and Eu modes switched
11 Eu 897 -43 Eu 940  
12 Eu 370 -9 Eu 379  
The calculated vibrational frequencies were scaled by 0.9014

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.