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 C6H10 (1,5-Hexadiene)

B3LYP/CEP-121G*

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A 3102 20 Ag 3082  
2 A 3018 13 Ag 3005  
3 A 3008 24 Ag 2984  
4 A 2971 125 Ag 2846  
5 A 2900 1258 Ag 1642  
6 A 1629 187 Ag 1442  
7 A 1443 27 Ag 1416  
8 A 1402 68 Ag 1334  
9 A 1320 40 Ag 1280  
10 A 1269 82 Ag 1187  
11 A 1198 173 Ag 1025  
12 A 1046 122 Ag 924  
13 A 987 585 Ag 402  
14 A 981 630 Ag 351  
15 A 910 -1995 Au 2905 mode number reassigned in CCCBDB
16 A 892 -320 Au 1212 mode number reassigned in CCCBDB
17 A 754 -241 Au 995 mode number reassigned in CCCBDB
18 A 604 -308 Au 912 mode number reassigned in CCCBDB
19 A 398 -376 Au 774 mode number reassigned in CCCBDB
20 A 331 -318 Au 649 mode number reassigned in CCCBDB
21 A 93        
22 A 70        
23 B 3101 190 Bg 2911  
24 B 3018 1738 Bg 1280  
25 B 3007        
26 B 2954 1958 Bg 996 mode number reassigned in CCCBDB
27 B 2903 1990 Bg 913 mode number reassigned in CCCBDB
28 B 1632 1018 Bg 614 mode number reassigned in CCCBDB
29 B 1458 1194 Bg 264 mode number reassigned in CCCBDB
30 B 1404 -1676 Bu 3080 mode number reassigned in CCCBDB
31 B 1279 -1716 Bu 2995 mode number reassigned in CCCBDB
32 B 1265 -1710 Bu 2975 mode number reassigned in CCCBDB
33 B 1228 -1607 Bu 2835 mode number reassigned in CCCBDB
34 B 1132 -510 Bu 1642 mode number reassigned in CCCBDB
35 B 989 -456 Bu 1445 mode number reassigned in CCCBDB
36 B 922 -497 Bu 1419 mode number reassigned in CCCBDB
37 B 893        
38 B 890 -356 Bu 1246 mode number reassigned in CCCBDB
39 B 633        
40 B 417        
41 B 210 -342 Bu 552 mode number reassigned in CCCBDB
42 B 108        
The calculated vibrational frequencies were scaled by 0.9694

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.