National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 18October 2016
NIST Standard Reference Database 101
IIntroduction
IIExperimental data
IIICalculated data
IVData comparisons
VCost comparisons
VIInput and output files
VIITutorials and Units
VIIILinks to other sites
IXFeedback
XOlder CCCBDB versions
XIIGeometries
XIII Vibrations
XIVReaction data
XVEntropy data
XVIBibliographic data
XVIIIon data
XVIIIBad calculations
XIXIndex of properties
XXH-bond dimers
XXIOddities

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IV.C.1. (XIII.D.1.)

Compare vibrational frequencies in CCCBDB for CH2ClCH2Cl (Ethane, 1,2-dichloro-)

mPW1PW91/STO-3G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A 3082 125 Ag 2957  
2 Ag 1430 -15 Ag 1445  
3 A 1420 116 Ag 1304  
4 Ag 1000 -52 Ag 1052  
5 A 1145 391 Ag 754  
6 Ag 269 -31 Ag 300  
7 A 901 -2104 Au 3005  
8 Au 1067 -56 Au 1123  
9 A 219 -554 Au 773  
10 Au 91 -32 Au 123  
11 B 3088 83 Bg 3005  
12 Bg 1210 -54 Bg 1264  
13 B 1413 424 Bg 989  
14 Bu 2991 8 Bu 2983  
15 B 1085 -376 Bu 1461  
16 Bu 1177 -55 Bu 1232  
17 B 698 -30 Bu 728  
18 Bu 184 -38 Bu 222  
The calculated vibrational frequencies were scaled by 0.8789

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.