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 GeH3CH3 (methyl germane)


Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 ?a 839 -2099 A1 2938  
2 ?a 833 -1252 A1 2085  
3 ?a 833 -421 A1 1254  
4 A1 2988 2145 A1 843  
5 A1 2107 1505 A1 602  
6 A1 1248 1091 A2 157  
7 A1 588 -2409 E 2997  
8 E 3084 1000 E 2084  
9 E 2102 674 E 1428  
10 E 1427 527 E 900  
11 E 889 41 E 848  
12 E 477 -29 E 506  
The calculated vibrational frequencies were scaled by 0.9788

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.