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 C2F6 (hexafluoroethane)


Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1g 1386 -34 A1g 1420  
2 A1g 799 -10 A1g 809  
3 A1g 336 -13 A1g 349  
4 A1u 43 -25 A1u 68  
5 A2u 1106 -11 A2u 1117  
6 A2u 695 -19 A2u 714  
7 Eg 1205 -32 Eg 1237  
8 Eg 599 -21 Eg 620  
9 Eg 362 -18 Eg 380  
10 Eu 1233 -18 Eu 1251  
11 Eu 505 -18 Eu 523  
12 Eu 197 -19 Eu 216  
The calculated vibrational frequencies were scaled by 0.9877

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.