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 C6H5 (phenyl)

DREIDING

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1   -3086 A1 3086  
2   -3072 A1 3072  
3   -3037 A1 3037  
4   -1497 A1 1497  
5   -1439 A1 1439  
6   -1151 A1 1151  
7   -1028 A1 1028  
8   -998 A1 998  
9   -973 A1 973  
10   -605 A1 605  
11   -945 A2 945 tentative
12   -816 A2 816 tentative
13     A2    
14   -990 B1 990  
15   -873 B1 873  
16   -703 B1 703  
17   -655 B1 655  
18   -415 B1 415  
19   -3070 B2 3070  
20   -3060 B2 3060  
21   -1593 B2 1593  
22   -1432 B2 1432  
23   -1310 B2 1310  
24   -1281 B2 1281  
25   -1159 B2 1159  
26   -1060 B2 1060  
27   -588 B2 588  
The calculated vibrational frequencies were scaled by 0.936

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.