National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 17bSeptember 2015
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 CH3CH2Cl (Ethyl chloride)

B3LYP/STO-3G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A' 3104 137 A' 2967  
2 A' 2984 38 A' 2946  
3 A' 2960 79 A' 2881  
4 A' 1494 31 A' 1463  
5 A' 1453 5 A' 1448  
6 A' 1395 10 A' 1385  
7 A' 1263 -26 A' 1289  
8 A' 1036 -45 A' 1081  
9 A' 953 -21 A' 974  
10 A' 682 5 A' 677  
11 A' 293 -43 A' 336  
12 A" 3122 108 A" 3014  
13 A" 3090 104 A" 2986  
14 A" 1484 36 A" 1448  
15 A" 1212 -39 A" 1251  
16 A" 1019 45 A" 974  
17 A" 746 -40 A" 786  
18 A" 206 -45 A" 251  
The calculated vibrational frequencies were scaled by 0.8924

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.