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 1583 12 Ag 1571  
2 Ag 388 -59 Ag 447  
3 Ag 218 -19 Ag 237  
4 Au 87 -23 Au 110  
5 B1u 675 -102 B1u 777  
6 B1u 283 -27 B1u 310  
7 B2g 499 -13 B2g 512  
8 B2u 769 -139 B2u 908  
9 B2u 164 -12 B2u 176  
10 B3g 849 -151 B3g 1000  
11 B3g 313 -34 B3g 347  
12 B3u 267 -21 B3u 288  
The calculated vibrational frequencies were scaled by 0.9924

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.