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 C4H6 (Methylenecyclopropane)

mPW1PW91/STO-3G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3013 3 A1 3010  
2 A1 3008 6 A1 3002  
3 A1 1787 44 A1 1743  
4 A1 1436 -1 A1 1437  
5 A1 1391 -19 A1 1410  
6 A1 1095 59 A1 1036  
7 A1 1020 18 A1 1002  
8 A1 748 25 A1 723  
9 A2 3129 78 A2 3051  
10 A2 1120 -24 A2 1144  
11 A2 917 -20 A2 937  
12 A2 598 -18 A2 616  
13 B1 3134 63 B1 3071  
14 B1 1050 -22 B1 1072  
15 B1 873 -16 B1 889  
16 B1 727 -21 B1 748  
17 B1 288 -72 B1 360  
18 B2 3143 57 B2 3086  
19 B2 3002 3 B2 2999  
20 B2 1406 53 B2 1353  
21 B2 1123 -51 B2 1174  
22 B2 1062 -63 B2 1125  
23 B2 881 89 B2 792  
24 B2 327 37 B2 290  
The calculated vibrational frequencies were scaled by 0.8789

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.