National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 19April 2018
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 2359 207 A1g 2152  
2 A1g 979 70 A1g 909  
3 A1g 493 59 A1g 434  
4 A1u 83 -48 A1u 131  
5 A2u 2360 206 A2u 2154  
6 A2u 904 60 A2u 844  
7 Eg 2404 249 Eg 2155 Eg and Eu modes switched
8 Eg 1009 79 Eg 929  
9 Eg 659 34 Eg 625  
10 Eu 2409 230 Eu 2179 Eg and Eu modes switched
11 Eu 1015 75 Eu 940  
12 Eu 446 67 Eu 379  
The calculated vibrational frequencies were scaled by 0.8924

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.