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 CH2NN (diazomethane)


Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3093 20 A1 3073  
2 A1 2265 164 A1 2101  
3 A1 1361 -54 A1 1415  
4 A1 1116 -59 A1 1175  
5 B1 556 -9 B1 565 B1 and B2 switched
6 B1 110 -296 B1 406 B1 and B2 switched
7 B2 3229 79 B2 3150 B1 and B2 switched
8 B2 1066 -44 B2 1110 B1 and B2 switched
9 B2 431 11 B2 420 B1 and B2 switched
The calculated vibrational frequencies were scaled by 0.9445

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.