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)

PBEPBE/6-31G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3044 34 A1 3010  
2 A1 3030 28 A1 3002  
3 A1 1793 50 A1 1743  
4 A1 1456 19 A1 1437  
5 A1 1426 16 A1 1410  
6 A1 1038 2 A1 1036  
7 A1 1031 29 A1 1002  
8 A1 720 -3 A1 723  
9 A2 3101 50 A2 3051  
10 A2 1136 -8 A2 1144  
11 A2 942 5 A2 937  
12 A2 611 -5 A2 616  
13 B1 3116 45 B1 3071  
14 B1 1071 -1 B1 1072  
15 B1 898 9 B1 889  
16 B1 748 -0 B1 748  
17 B1 287 -73 B1 360  
18 B2 3128 42 B2 3086  
19 B2 3027 28 B2 2999  
20 B2 1431 78 B2 1353  
21 B2 1123 -51 B2 1174  
22 B2 1068 -57 B2 1125  
23 B2 878 86 B2 792  
24 B2 349 59 B2 290  
The calculated vibrational frequencies were scaled by 0.9862

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.