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 C5H8 (1,3-Pentadiene, (Z)-)

MP2/6-31G*

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A 3120 60 A' 3060  
2 A 3034 -26 A' 3060  
3 A 3024 9 A' 3015  
4 A 3020 22 A' 2998  
5 A 3008 10 A' 2998  
6 A 3007 69 A' 2938  
7 A 2986 67 A' 2919  
8 A 2916 1260 A' 1656  
9 A 1640 38 A' 1602  
10 A 1611 166 A' 1445  
11 A 1468 33 A' 1435  
12 A 1454 63 A' 1391  
13 A 1407 50 A' 1357  
14 A 1388 88 A' 1300  
15 A 1295 41 A' 1254  
16 A 1284 115 A' 1169  
17 A 1261 236 A' 1025  
18 A 1108 144 A' 964  
19 A 1044 204 A' 840  
20 A 1034 407 A' 627  
21 A 978 576 A' 402  
22 A 967 823 A' 144  
23 A 942 -2033 A" 2975  
24 A 882 -589 A" 1471  
25 A 869 -140 A" 1009  
26 A 770 -227 A" 997  
27 A 630 -291 A" 921  
28 A 540 -366 A" 906  
29 A 371 -402 A" 773  
30 A 239 -388 A" 627  
31 A 206 -250 A" 456  
32 A 170 -1 A" 171  
33 A 139        
The calculated vibrational frequencies were scaled by 0.943

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.