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 H2CCCCH2 (Butatriene)

CID/3-21G*

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 2976 -19 Ag 2995  
2 Ag 2118 39 Ag 2079  
3 Ag 1463 33 Ag 1430  
4 Ag 857 -21 Ag 878  
5 Au 757 21 Au 736  
6 B1u 2976 -18 B1u 2994  
7 B1u 1604 -4 B1u 1608  
8 B1u 1404 34 B1u 1370  
9 B2g 903 25 B2g 878 assumed under nu4
10 B2g 341 -203 B2g 544 moved from nu9 moved from nu9
11 B2u 3043 -37 B2u 3080  
12 B2u 1056 -4 B2u 1060  
13 B2u 203 -12 B2u 215  
14 B3g 3043 -16 B3g 3059  
15 B3g 1041   B3g   663 questionable
16 B3g 295 -35 B3g 330  
17 B3u 909 55 B3u 854  
18 B3u 185 -30 B3u 215 asssumed from nu13
The calculated vibrational frequencies were scaled by 0.9305

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.