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 814 -2124 A1 2938  
2 ?a 813 -1272 A1 2085  
3 ?a 813 -441 A1 1254  
4 A1 2914 2071 A1 843  
5 A1 2053 1451 A1 602  
6 A1 1226 1069 A2 157  
7 A1 573 -2424 E 2997  
8 E 3002 918 E 2084  
9 E 2050 622 E 1428  
10 E 1391 491 E 900  
11 E 857 9 E 848  
12 E 464 -42 E 506  
The calculated vibrational frequencies were scaled by 0.9625

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.