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/cc-pVDZ

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A 3147 65 Ag 3082  
2 A 3052 47 Ag 3005  
3 A 3037 53 Ag 2984  
4 A 2999 153 Ag 2846  
5 A 2923 1281 Ag 1642  
6 A 1659 217 Ag 1442  
7 A 1393 -23 Ag 1416  
8 A 1368 34 Ag 1334  
9 A 1296 16 Ag 1280  
10 A 1260 73 Ag 1187  
11 A 1186 161 Ag 1025  
12 A 1046 122 Ag 924  
13 A 1013 611 Ag 402  
14 A 984 633 Ag 351  
15 A 912 -1993 Au 2905 mode number reassigned in CCCBDB
16 A 887 -325 Au 1212 mode number reassigned in CCCBDB
17 A 760 -235 Au 995 mode number reassigned in CCCBDB
18 A 615 -297 Au 912 mode number reassigned in CCCBDB
19 A 399 -375 Au 774 mode number reassigned in CCCBDB
20 A 338 -311 Au 649 mode number reassigned in CCCBDB
21 A 97        
22 A 73        
23 B 3147 236 Bg 2911  
24 B 3052 1772 Bg 1280  
25 B 3037        
26 B 2982 1986 Bg 996 mode number reassigned in CCCBDB
27 B 2926 2013 Bg 913 mode number reassigned in CCCBDB
28 B 1663 1049 Bg 614 mode number reassigned in CCCBDB
29 B 1406 1142 Bg 264 mode number reassigned in CCCBDB
30 B 1372 -1708 Bu 3080 mode number reassigned in CCCBDB
31 B 1266 -1729 Bu 2995 mode number reassigned in CCCBDB
32 B 1249 -1726 Bu 2975 mode number reassigned in CCCBDB
33 B 1203 -1632 Bu 2835 mode number reassigned in CCCBDB
34 B 1130 -512 Bu 1642 mode number reassigned in CCCBDB
35 B 986 -459 Bu 1445 mode number reassigned in CCCBDB
36 B 927 -492 Bu 1419 mode number reassigned in CCCBDB
37 B 901        
38 B 888 -358 Bu 1246 mode number reassigned in CCCBDB
39 B 637        
40 B 421        
41 B 210 -342 Bu 552 mode number reassigned in CCCBDB
42 B 114        
The calculated vibrational frequencies were scaled by 0.9942

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.