National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 18October 2016
NIST Standard Reference Database 101
IIExperimental data
IIICalculated data
IVData comparisons
VCost comparisons
VIInput and output files
VIITutorials and Units
VIIILinks to other sites
XOlder CCCBDB versions
XIII Vibrations
XIVReaction data
XVEntropy data
XVIBibliographic data
XVIIIon data
XVIIIBad calculations
XIXIndex of properties
XXH-bond dimers

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IV.C.1. (XIII.D.1.)

Compare vibrational frequencies in CCCBDB for H2CCCCH2 (Butatriene)


Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1   -2995 Ag 2995  
2   -2079 Ag 2079  
3   -1430 Ag 1430  
4   -878 Ag 878  
5   -736 Au 736  
6   -2994 B1u 2994  
7   -1608 B1u 1608  
8   -1370 B1u 1370  
9   -878 B2g 878 assumed under nu4
10   -544 B2g 544 moved from nu9 moved from nu9
11   -3080 B2u 3080  
12   -1060 B2u 1060  
13   -215 B2u 215  
14   -3059 B3g 3059  
15     B3g   663 questionable
16   -330 B3g 330  
17   -854 B3u 854  
18   -215 B3u 215 asssumed from nu13
The calculated vibrational frequencies were scaled by 0.9406

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.