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 C4H6 (Methylenecyclopropane)

B3LYP/SDD

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3024 14 A1 3010  
2 A1 3019 17 A1 3002  
3 A1 1771 28 A1 1743  
4 A1 1440 3 A1 1437  
5 A1 1408 -2 A1 1410  
6 A1 1026 -10 A1 1036  
7 A1 1008 6 A1 1002  
8 A1 688 -35 A1 723  
9 A2 3101 50 A2 3051  
10 A2 1120 -24 A2 1144  
11 A2 927 -10 A2 937  
12 A2 606 -10 A2 616  
13 B1 3116 45 B1 3071  
14 B1 1061 -11 B1 1072  
15 B1 930 41 B1 889  
16 B1 732 -16 B1 748  
17 B1 299 -61 B1 360  
18 B2 3121 35 B2 3086  
19 B2 3013 14 B2 2999  
20 B2 1412 59 B2 1353  
21 B2 1108 -66 B2 1174  
22 B2 1068 -57 B2 1125  
23 B2 862 70 B2 792  
24 B2 345 55 B2 290  
The calculated vibrational frequencies were scaled by 0.9613

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.