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)

PBEPBE/3-21G*

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A 3015 -67 Ag 3082  
2 A 2936 -69 Ag 3005  
3 A 2924 -60 Ag 2984  
4 A 2897 51 Ag 2846  
5 A 2824 1182 Ag 1642  
6 A 1586 144 Ag 1442  
7 A 1417 1 Ag 1416  
8 A 1385 51 Ag 1334  
9 A 1265 -15 Ag 1280  
10 A 1258 71 Ag 1187  
11 A 1184 159 Ag 1025  
12 A 1034 110 Ag 924  
13 A 960 558 Ag 402  
14 A 938 587 Ag 351  
15 A 898 -2007 Au 2905 mode number reassigned in CCCBDB
16 A 874 -338 Au 1212 mode number reassigned in CCCBDB
17 A 744 -251 Au 995 mode number reassigned in CCCBDB
18 A 592 -320 Au 912 mode number reassigned in CCCBDB
19 A 399 -375 Au 774 mode number reassigned in CCCBDB
20 A 326 -323 Au 649 mode number reassigned in CCCBDB
21 A 87        
22 A 64        
23 B 3015 104 Bg 2911  
24 B 2936 1656 Bg 1280  
25 B 2922        
26 B 2880 1884 Bg 996 mode number reassigned in CCCBDB
27 B 2829 1916 Bg 913 mode number reassigned in CCCBDB
28 B 1588 974 Bg 614 mode number reassigned in CCCBDB
29 B 1428 1164 Bg 264 mode number reassigned in CCCBDB
30 B 1389 -1691 Bu 3080 mode number reassigned in CCCBDB
31 B 1264 -1731 Bu 2995 mode number reassigned in CCCBDB
32 B 1243 -1732 Bu 2975 mode number reassigned in CCCBDB
33 B 1212 -1623 Bu 2835 mode number reassigned in CCCBDB
34 B 1111 -531 Bu 1642 mode number reassigned in CCCBDB
35 B 959 -486 Bu 1445 mode number reassigned in CCCBDB
36 B 912 -507 Bu 1419 mode number reassigned in CCCBDB
37 B 876        
38 B 872 -374 Bu 1246 mode number reassigned in CCCBDB
39 B 620        
40 B 413        
41 B 212 -340 Bu 552 mode number reassigned in CCCBDB
42 B 101        
The calculated vibrational frequencies were scaled by 0.9535

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.