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 C2Cl4 (Tetrachloroethylene)


Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 1547 -24 Ag 1571  
2 Ag 422 -25 Ag 447  
3 Ag 226 -11 Ag 237  
4 Au 90 -20 Au 110  
5 B1u 725 -52 B1u 777  
6 B1u 298 -12 B1u 310  
7 B2g 495 -17 B2g 512  
8 B2u 820 -88 B2u 908  
9 B2u 167 -9 B2u 176  
10 B3g 886 -114 B3g 1000  
11 B3g 325 -22 B3g 347  
12 B3u 276 -12 B3u 288  
The calculated vibrational frequencies were scaled by 0.9981

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.