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

NIST policy on privacy, security, and accessibility.

Please rate our products
© 2013 copyright by the U.S. Secretary of Commerce on behalf of the United States of America. All rights reserved.

The National Institute of Standards and Technology (NIST) is an agency of the U.S. Department of Commerce.

Please send questions, comments, corrections, additions and suggestions to cccbdb@nist.gov.

return to home page

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

Compare vibrational frequencies in CCCBDB for C5H8 (1,3-Pentadiene, (E)-)

BLYP/6-31G(2df,p)

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A 3136 46 A' 3090  
2 A 3054 39 A' 3015  
3 A 3040 25 A' 3015  
4 A 3032 17 A' 3015  
5 A 3026 11 A' 3015  
6 A 3008 68 A' 2940  
7 A 2921 2 A' 2919  
8 A 1645 -16 A' 1661  
9 A 1605 -5 A' 1610  
10 A 1446 13 A' 1433  
11 A 1412 -10 A' 1422  
12 A 1364 -21 A' 1385  
13 A 1298 -18 A' 1316  
14 A 1282 -17 A' 1299  
15 A 1259 -21 A' 1280  
16 A 1173 7 A' 1166  
17 A 1062 25 A' 1037  
18 A 962 -23 A' 985  
19 A 878 16 A' 862  
20 A 469 -14 A' 483  
21 A 437 19 A' 418  
22 A 189 -23 A' 212  
23 A 2957 -14 A" 2971  
24 A 1432 -21 A" 1453  
25 A 1025 8 A" 1017  
26 A 1022 20 A" 1002  
27 A 958 46 A" 912  
28 A 878 -21 A" 899  
29 A 819 -1 A" 820  
30 A 632 17 A" 615  
31 A 257        
32 A 209        
33 A 139 10 A" 129 reassigned from nu32
The calculated vibrational frequencies were scaled by 0.9945

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.