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)

B3PW91/cc-pVDZ

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A 3128 46 Ag 3082  
2 A 3037 32 Ag 3005  
3 A 3024 40 Ag 2984  
4 A 2986 140 Ag 2846  
5 A 2913 1271 Ag 1642  
6 A 1664 222 Ag 1442  
7 A 1400 -16 Ag 1416  
8 A 1375 41 Ag 1334  
9 A 1306 26 Ag 1280  
10 A 1262 75 Ag 1187  
11 A 1188 163 Ag 1025  
12 A 1047 123 Ag 924  
13 A 1013 611 Ag 402  
14 A 989 638 Ag 351  
15 A 914 -1991 Au 2905 mode number reassigned in CCCBDB
16 A 900 -312 Au 1212 mode number reassigned in CCCBDB
17 A 757 -238 Au 995 mode number reassigned in CCCBDB
18 A 613 -299 Au 912 mode number reassigned in CCCBDB
19 A 397 -377 Au 774 mode number reassigned in CCCBDB
20 A 337 -312 Au 649 mode number reassigned in CCCBDB
21 A 95        
22 A 73        
23 B 3128 217 Bg 2911  
24 B 3037 1757 Bg 1280  
25 B 3024        
26 B 2969 1973 Bg 996 mode number reassigned in CCCBDB
27 B 2916 2003 Bg 913 mode number reassigned in CCCBDB
28 B 1667 1053 Bg 614 mode number reassigned in CCCBDB
29 B 1412 1148 Bg 264 mode number reassigned in CCCBDB
30 B 1376 -1704 Bu 3080 mode number reassigned in CCCBDB
31 B 1268 -1727 Bu 2995 mode number reassigned in CCCBDB
32 B 1251 -1724 Bu 2975 mode number reassigned in CCCBDB
33 B 1207 -1628 Bu 2835 mode number reassigned in CCCBDB
34 B 1130 -512 Bu 1642 mode number reassigned in CCCBDB
35 B 992 -453 Bu 1445 mode number reassigned in CCCBDB
36 B 925 -494 Bu 1419 mode number reassigned in CCCBDB
37 B 903        
38 B 900 -346 Bu 1246 mode number reassigned in CCCBDB
39 B 637        
40 B 418        
41 B 208 -344 Bu 552 mode number reassigned in CCCBDB
42 B 112        
The calculated vibrational frequencies were scaled by 0.965

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.