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-31G*

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A 3107 25 Ag 3082  
2 A 3035 30 Ag 3005  
3 A 3020 36 Ag 2984  
4 A 2991 145 Ag 2846  
5 A 2918 1276 Ag 1642  
6 A 1652 210 Ag 1442  
7 A 1429 13 Ag 1416  
8 A 1388 54 Ag 1334  
9 A 1312 32 Ag 1280  
10 A 1263 76 Ag 1187  
11 A 1194 169 Ag 1025  
12 A 1038 114 Ag 924  
13 A 990 588 Ag 402  
14 A 985 634 Ag 351  
15 A 904 -2001 Au 2905 mode number reassigned in CCCBDB
16 A 895 -317 Au 1212 mode number reassigned in CCCBDB
17 A 742 -253 Au 995 mode number reassigned in CCCBDB
18 A 605 -307 Au 912 mode number reassigned in CCCBDB
19 A 397 -377 Au 774 mode number reassigned in CCCBDB
20 A 329 -320 Au 649 mode number reassigned in CCCBDB
21 A 88        
22 A 68        
23 B 3106 195 Bg 2911  
24 B 3034 1754 Bg 1280  
25 B 3019        
26 B 2971 1975 Bg 996 mode number reassigned in CCCBDB
27 B 2919 2006 Bg 913 mode number reassigned in CCCBDB
28 B 1655 1041 Bg 614 mode number reassigned in CCCBDB
29 B 1443 1179 Bg 264 mode number reassigned in CCCBDB
30 B 1389 -1691 Bu 3080 mode number reassigned in CCCBDB
31 B 1269 -1726 Bu 2995 mode number reassigned in CCCBDB
32 B 1254 -1721 Bu 2975 mode number reassigned in CCCBDB
33 B 1215 -1620 Bu 2835 mode number reassigned in CCCBDB
34 B 1129 -513 Bu 1642 mode number reassigned in CCCBDB
35 B 990 -455 Bu 1445 mode number reassigned in CCCBDB
36 B 903 -516 Bu 1419 mode number reassigned in CCCBDB
37 B 897        
38 B 882 -364 Bu 1246 mode number reassigned in CCCBDB
39 B 632        
40 B 411        
41 B 212 -340 Bu 552 mode number reassigned in CCCBDB
42 B 101        
The calculated vibrational frequencies were scaled by 0.9657

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.