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)

MP2/aug-cc-pVDZ

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3040 30 A1 3010  
2 A1 3027 25 A1 3002  
3 A1 1752 9 A1 1743  
4 A1 1418 -19 A1 1437  
5 A1 1379 -31 A1 1410  
6 A1 1017 -19 A1 1036  
7 A1 969 -33 A1 1002  
8 A1 707 -16 A1 723  
9 A2 3114 63 A2 3051  
10 A2 1108 -36 A2 1144  
11 A2 907 -30 A2 937  
12 A2 581 -35 A2 616  
13 B1 3125 54 B1 3071  
14 B1 1036 -36 B1 1072  
15 B1 879 -10 B1 889  
16 B1 712 -36 B1 748  
17 B1 252 -108 B1 360  
18 B2 3139 53 B2 3086  
19 B2 3023 24 B2 2999  
20 B2 1380 27 B2 1353  
21 B2 1090 -84 B2 1174  
22 B2 999 -126 B2 1125  
23 B2 873 81 B2 792  
24 B2 334 44 B2 290  
The calculated vibrational frequencies were scaled by 0.959

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.