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 (1,3-Pentadiene, (Z)-)

BLYP/6-31G*

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A 3133 73 A' 3060  
2 A 3058 -2 A' 3060  
3 A 3041 26 A' 3015  
4 A 3036 38 A' 2998  
5 A 3019 21 A' 2998  
6 A 3006 68 A' 2938  
7 A 2957 38 A' 2919  
8 A 2921 1265 A' 1656  
9 A 1656 54 A' 1602  
10 A 1618 173 A' 1445  
11 A 1471 36 A' 1435  
12 A 1458 67 A' 1391  
13 A 1424 67 A' 1357  
14 A 1391 91 A' 1300  
15 A 1321 67 A' 1254  
16 A 1302 133 A' 1169  
17 A 1279 254 A' 1025  
18 A 1110 146 A' 964  
19 A 1050 210 A' 840  
20 A 1033 406 A' 627  
21 A 992 590 A' 402  
22 A 978 834 A' 144  
23 A 967 -2008 A" 2975  
24 A 877 -594 A" 1471  
25 A 866 -143 A" 1009  
26 A 793 -204 A" 997  
27 A 626 -295 A" 921  
28 A 563 -343 A" 906  
29 A 373 -400 A" 773  
30 A 235 -392 A" 627  
31 A 210 -246 A" 456  
32 A 182 11 A" 171  
33 A 104        
The calculated vibrational frequencies were scaled by 0.9919

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.