National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 17bSeptember 2015
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 2345 193 A1g 2152  
2 A1g 934 25 A1g 909  
3 A1g 500 65 A1g 434  
4 A1u 87 -44 A1u 131  
5 A2u 2347 192 A2u 2154  
6 A2u 865 22 A2u 844  
7 Eg 2392 237 Eg 2155 Eg and Eu modes switched
8 Eg 977 48 Eg 929  
9 Eg 645 19 Eg 625  
10 Eu 2398 219 Eu 2179 Eg and Eu modes switched
11 Eu 983 43 Eu 940  
12 Eu 428 49 Eu 379  
The calculated vibrational frequencies were scaled by 0.8955

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.