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 Zn(CH3)2 (dimethyl zinc)


Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1' 2882 -18 A1' 2900  
2 A1' 1288 131 A1' 1157  
3 A1' 479 -24 A1' 503  
4 A1" 24   A1"   torsion
5 A2" 2880 -35 A2" 2915  
6 A2" 1285 102 A2" 1183  
7 A2" 577 -36 A2" 613  
8 E' 2951 -15 E' 2966  
9 E' 1435 131 E' 1304  
10 E' 745 41 E' 704  
11 E' 112 -22 E' 134  
12 E" 2951 108 E" 2843  
13 E" 1434 0 E" 1434  
14 E" 640 20 E" 620  
The calculated vibrational frequencies were scaled by 0.9636

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.