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)

MP2/CEP-121G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A 3115 33 Ag 3082  
2 A 3018 13 Ag 3005  
3 A 3002 18 Ag 2984  
4 A 2966 120 Ag 2846  
5 A 2887 1245 Ag 1642  
6 A 1594 152 Ag 1442  
7 A 1470 54 Ag 1416  
8 A 1430 96 Ag 1334  
9 A 1350 70 Ag 1280  
10 A 1291 104 Ag 1187  
11 A 1213 188 Ag 1025  
12 A 1062 138 Ag 924  
13 A 1011 609 Ag 402  
14 A 962 611 Ag 351  
15 A 923 -1982 Au 2905 mode number reassigned in CCCBDB
16 A 818 -394 Au 1212 mode number reassigned in CCCBDB
17 A 768 -227 Au 995 mode number reassigned in CCCBDB
18 A 597 -315 Au 912 mode number reassigned in CCCBDB
19 A 401 -373 Au 774 mode number reassigned in CCCBDB
20 A 333 -316 Au 649 mode number reassigned in CCCBDB
21 A 79        
22 A 70        
23 B 3115 204 Bg 2911  
24 B 3017 1737 Bg 1280  
25 B 3001        
26 B 2943 1947 Bg 996 mode number reassigned in CCCBDB
27 B 2892 1979 Bg 913 mode number reassigned in CCCBDB
28 B 1597 983 Bg 614 mode number reassigned in CCCBDB
29 B 1482 1218 Bg 264 mode number reassigned in CCCBDB
30 B 1433 -1647 Bu 3080 mode number reassigned in CCCBDB
31 B 1299 -1696 Bu 2995 mode number reassigned in CCCBDB
32 B 1276 -1699 Bu 2975 mode number reassigned in CCCBDB
33 B 1263 -1572 Bu 2835 mode number reassigned in CCCBDB
34 B 1163 -479 Bu 1642 mode number reassigned in CCCBDB
35 B 967 -478 Bu 1445 mode number reassigned in CCCBDB
36 B 947 -472 Bu 1419 mode number reassigned in CCCBDB
37 B 904        
38 B 819 -427 Bu 1246 mode number reassigned in CCCBDB
39 B 622        
40 B 422        
41 B 201 -351 Bu 552 mode number reassigned in CCCBDB
42 B 96        
The calculated vibrational frequencies were scaled by 0.976

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.