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 C6H5CN (phenyl cyanide)

HSEh1PBE/6-31G*

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1   -3081 A1 3081  
2   -3051 A1 3051  
3   -3033 A1 3033  
4   -2242 A1 2242  
5   -1602 A1 1602  
6   -1496 A1 1496  
7   -1193 A1 1193  
8   -1179 A1 1179  
9   -1029 A1 1029  
10   -1002 A1 1002  
11   -762 A1 762  
12   -462 A1 462  
13   -975 A2 975  
14   -845 A2 845  
15   -399 A2 399  
16   -990 B1 990  
17   -922 B1 922  
18   -756 B1 756  
19   -688 B1 688  
20   -542 B1 542  
21   -372 B1 372  
22   -141 B1 141  
23   -3087 B2 3087  
24   -3030 B2 3030  
25   -1591 B2 1591  
26   -1456 B2 1456  
27   -1378 B2 1378  
28   -1287 B2 1287  
29   -1154 B2 1154  
30   -1076 B2 1076  
31   -620 B2 620  
32   -549 B2 549  
33   -167 B2 167  
The calculated vibrational frequencies were scaled by 0.951

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.