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)

MP2/6-31G**

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3025 15 A1 3010  
2 A1 3009 7 A1 3002  
3 A1 1756 13 A1 1743  
4 A1 1445 8 A1 1437  
5 A1 1400 -10 A1 1410  
6 A1 1028 -8 A1 1036  
7 A1 1016 14 A1 1002  
8 A1 721 -2 A1 723  
9 A2 3090 39 A2 3051  
10 A2 1131 -13 A2 1144  
11 A2 927 -10 A2 937  
12 A2 594 -22 A2 616  
13 B1 3100 29 B1 3071  
14 B1 1060 -12 B1 1072  
15 B1 847 -42 B1 889  
16 B1 730 -18 B1 748  
17 B1 259 -101 B1 360  
18 B2 3118 32 B2 3086  
19 B2 3007 8 B2 2999  
20 B2 1413 60 B2 1353  
21 B2 1102 -72 B2 1174  
22 B2 1037 -88 B2 1125  
23 B2 880 88 B2 792  
24 B2 337 47 B2 290  
The calculated vibrational frequencies were scaled by 0.9365

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.