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)

B3PW91/6-31G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3030 20 A1 3010  
2 A1 3017 15 A1 3002  
3 A1 1796 53 A1 1743  
4 A1 1456 19 A1 1437  
5 A1 1425 15 A1 1410  
6 A1 1044 8 A1 1036  
7 A1 1035 33 A1 1002  
8 A1 720 -3 A1 723  
9 A2 3089 38 A2 3051  
10 A2 1139 -5 A2 1144  
11 A2 944 7 A2 937  
12 A2 615 -1 A2 616  
13 B1 3102 31 B1 3071  
14 B1 1076 4 B1 1072  
15 B1 918 29 B1 889  
16 B1 752 4 B1 748  
17 B1 296 -64 B1 360  
18 B2 3113 27 B2 3086  
19 B2 3013 14 B2 2999  
20 B2 1430 77 B2 1353  
21 B2 1126 -48 B2 1174  
22 B2 1083 -42 B2 1125  
23 B2 878 86 B2 792  
24 B2 351 61 B2 290  
The calculated vibrational frequencies were scaled by 0.9577

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.