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)

MP2/3-21G*

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A 3097 15 Ag 3082  
2 A 3019 14 Ag 3005  
3 A 3007 23 Ag 2984  
4 A 2977 131 Ag 2846  
5 A 2916 1274 Ag 1642  
6 A 1607 165 Ag 1442  
7 A 1494 78 Ag 1416  
8 A 1456 122 Ag 1334  
9 A 1335 55 Ag 1280  
10 A 1312 125 Ag 1187  
11 A 1231 206 Ag 1025  
12 A 1073 149 Ag 924  
13 A 998 596 Ag 402  
14 A 963 612 Ag 351  
15 A 928 -1977 Au 2905 mode number reassigned in CCCBDB
16 A 913 -299 Au 1212 mode number reassigned in CCCBDB
17 A 763 -232 Au 995 mode number reassigned in CCCBDB
18 A 608 -304 Au 912 mode number reassigned in CCCBDB
19 A 418 -356 Au 774 mode number reassigned in CCCBDB
20 A 335 -314 Au 649 mode number reassigned in CCCBDB
21 A 89        
22 A 69        
23 B 3097 186 Bg 2911  
24 B 3019 1739 Bg 1280  
25 B 3006        
26 B 2957 1961 Bg 996 mode number reassigned in CCCBDB
27 B 2923 2010 Bg 913 mode number reassigned in CCCBDB
28 B 1608 994 Bg 614 mode number reassigned in CCCBDB
29 B 1504 1240 Bg 264 mode number reassigned in CCCBDB
30 B 1459 -1621 Bu 3080 mode number reassigned in CCCBDB
31 B 1319 -1676 Bu 2995 mode number reassigned in CCCBDB
32 B 1296 -1679 Bu 2975 mode number reassigned in CCCBDB
33 B 1268 -1567 Bu 2835 mode number reassigned in CCCBDB
34 B 1156 -486 Bu 1642 mode number reassigned in CCCBDB
35 B 999 -446 Bu 1445 mode number reassigned in CCCBDB
36 B 958 -461 Bu 1419 mode number reassigned in CCCBDB
37 B 914        
38 B 880 -366 Bu 1246 mode number reassigned in CCCBDB
39 B 645        
40 B 424        
41 B 220 -332 Bu 552 mode number reassigned in CCCBDB
42 B 98        
The calculated vibrational frequencies were scaled by 0.9513

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.