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 Zn(CH3)2 (dimethyl zinc)


Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1' 2933 33 A1' 2900  
2 A1' 1305 148 A1' 1157  
3 A1' 507 4 A1' 503  
4 A1" 26   A1"   torsion
5 A2" 2932 17 A2" 2915  
6 A2" 1295 112 A2" 1183  
7 A2" 553 -60 A2" 613  
8 E' 2994 28 E' 2966  
9 E' 1465 161 E' 1304  
10 E' 736 32 E' 704  
11 E' 99i -233 E' 134  
12 E" 2995 152 E" 2843  
13 E" 1464 30 E" 1434  
14 E" 620 0 E" 620  
The calculated vibrational frequencies were scaled by 0.9548

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.