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 CH3CCl3 (Ethane, 1,1,1-trichloro-)


Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 2953 2 A1 2951  
2 A1 1393 7 A1 1386  
3 A1 1064 -11 A1 1075  
4 A1 514 -12 A1 526  
5 A1 341 -3 A1 344  
6 A2 307 93 A2 214  
7 E 3046 32 E 3014  
8 E 1440 -17 E 1457  
9 E 1085 -3 E 1088  
10 E 727 3 E 724  
11 E 338 -13 E 351  
12 E 236 -3 E 239  
The calculated vibrational frequencies were scaled by 0.9454

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.