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=FULL/6-31+G**

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3028 18 A1 3010  
2 A1 3013 11 A1 3002  
3 A1 1749 6 A1 1743  
4 A1 1441 4 A1 1437  
5 A1 1397 -13 A1 1410  
6 A1 1020 -16 A1 1036  
7 A1 1014 12 A1 1002  
8 A1 714 -9 A1 723  
9 A2 3097 46 A2 3051  
10 A2 1123 -21 A2 1144  
11 A2 923 -14 A2 937  
12 A2 593 -23 A2 616  
13 B1 3107 36 B1 3071  
14 B1 1055 -17 B1 1072  
15 B1 838 -51 B1 889  
16 B1 729 -19 B1 748  
17 B1 245 -115 B1 360  
18 B2 3122 36 B2 3086  
19 B2 3011 12 B2 2999  
20 B2 1408 55 B2 1353  
21 B2 1100 -74 B2 1174  
22 B2 1039 -86 B2 1125  
23 B2 878 86 B2 792  
24 B2 337 47 B2 290  
The calculated vibrational frequencies were scaled by 0.9392

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.