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)

LSDA/aug-cc-pVDZ

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3036 26 A1 3010  
2 A1 3017 15 A1 3002  
3 A1 1818 75 A1 1743  
4 A1 1382 -55 A1 1437  
5 A1 1338 -72 A1 1410  
6 A1 1065 29 A1 1036  
7 A1 953 -49 A1 1002  
8 A1 745 22 A1 723  
9 A2 3097 46 A2 3051  
10 A2 1093 -51 A2 1144  
11 A2 892 -45 A2 937  
12 A2 574 -42 A2 616  
13 B1 3108 37 B1 3071  
14 B1 1019 -53 B1 1072  
15 B1 866 -23 B1 889  
16 B1 709 -39 B1 748  
17 B1 264 -96 B1 360  
18 B2 3130 44 B2 3086  
19 B2 3016 17 B2 2999  
20 B2 1339 -14 B2 1353  
21 B2 1092 -82 B2 1174  
22 B2 989 -136 B2 1125  
23 B2 872 80 B2 792  
24 B2 337 47 B2 290  
The calculated vibrational frequencies were scaled by 0.9887

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.