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 C5H8 (Spiropentane)

HF/CEP-31G*

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 2975 -25 A1 3000  
2 A1 1459 36 A1 1423  
3 A1 1066 -94 A1 1160 questionable assignment
4 A1 1012 -25 A1 1037  
5 A1 567 -21 A1 588  
6 A2 3032 -38 A2 3070  
7 A2 1101 -73 A2 1174  
8 A2 731 -188 A2 919 questionable assignment
9 B1 3040 -26 B1 3066  
10 B1 1135 -31 B1 1166  
11 B1 962 74 B1 888 questionable assignment
12 B1 269 -31 B1 300  
13 B2 2972 -28 B2 3000  
14 B2 1567 46 B2 1521  
15 B2 1373 -42 B2 1415  
16 B2 1004 14 B2 990  
17 B2 870 -2 B2 872  
18 E 3054 -13 E 3067  
19 E 2966 -19 E 2985  
20 E 1414 -17 E 1431  
21 E 1140 -10 E 1150  
22 E 1057 8 E 1049  
23 E 854 -16 E 870  
24 E 733 -47 E 780  
25 E 263 -45 E 308  
The calculated vibrational frequencies were scaled by 0.898

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.