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 2387 235 A1g 2152  
2 A1g 1010 101 A1g 909  
3 A1g 505 71 A1g 434  
4 A1u 93 -38 A1u 131  
5 A2u 2387 233 A2u 2154  
6 A2u 932 89 A2u 844  
7 Eg 2432 277 Eg 2155 Eg and Eu modes switched
8 Eg 1035 105 Eg 929  
9 Eg 676 51 Eg 625  
10 Eu 2435 257 Eu 2179 Eg and Eu modes switched
11 Eu 1040 101 Eu 940  
12 Eu 464 85 Eu 379  
The calculated vibrational frequencies were scaled by 0.8719

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.