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 C6H5 (phenyl)

MP2/CEP-121G*

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3096 10 A1 3086  
2 A1 3091 19 A1 3072  
3 A1 3063 26 A1 3037  
4 A1 1704 207 A1 1497  
5 A1 1477 38 A1 1439  
6 A1 1170 19 A1 1151  
7 A1 1061 33 A1 1028  
8 A1 1004 6 A1 998  
9 A1 925 -48 A1 973  
10 A1 612 7 A1 605  
11 A2 977 32 A2 945 tentative
12 A2 913 97 A2 816 tentative
13 A2 426   A2    
14 B1 943 -47 B1 990  
15 B1 923 50 B1 873  
16 B1 772 69 B1 703  
17 B1 452 -203 B1 655  
18 B1 150 -265 B1 415  
19 B2 3097 27 B2 3070  
20 B2 3071 11 B2 3060  
21 B2 1754 161 B2 1593  
22 B2 1466 34 B2 1432  
23 B2 1273 -37 B2 1310  
24 B2 1186 -95 B2 1281  
25 B2 1112 -47 B2 1159  
26 B2 1020 -40 B2 1060  
27 B2 592 4 B2 588  
The calculated vibrational frequencies were scaled by 0.9528

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.