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 C2H2O2 (Ethanedial)


Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 2831 -12 Ag 2843  
2 Ag 1631 -114 Ag 1745  
3 Ag 1348 10 Ag 1338  
4 Ag 956 -109 Ag 1065  
5 Ag 515 -36 Ag 551  
6 Au 830 29 Au 801  
7 Au 196 69 Au 127  
8 Bg 1066 18 Bg 1048  
9 Bu 2827 -8 Bu 2835  
10 Bu 1628 -104 Bu 1732  
11 Bu 1304 -8 Bu 1312  
12 Bu 300 -39 Bu 339  
The calculated vibrational frequencies were scaled by 0.9945

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.