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)

mPW1PW91/STO-3G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A 3159 77 Ag 3082  
2 A 3079 74 Ag 3005  
3 A 3062 78 Ag 2984  
4 A 3022 176 Ag 2846  
5 A 2965 1323 Ag 1642  
6 A 1662 220 Ag 1442  
7 A 1462 46 Ag 1416  
8 A 1400 66 Ag 1334  
9 A 1329 49 Ag 1280  
10 A 1251 64 Ag 1187  
11 A 1181 156 Ag 1025  
12 A 1037 113 Ag 924  
13 A 1005 603 Ag 402  
14 A 987 636 Ag 351  
15 A 898 -2007 Au 2905 mode number reassigned in CCCBDB
16 A 890 -322 Au 1212 mode number reassigned in CCCBDB
17 A 742 -253 Au 995 mode number reassigned in CCCBDB
18 A 587 -325 Au 912 mode number reassigned in CCCBDB
19 A 377 -397 Au 774 mode number reassigned in CCCBDB
20 A 317 -332 Au 649 mode number reassigned in CCCBDB
21 A 78        
22 A 60        
23 B 3159 248 Bg 2911  
24 B 3069 1789 Bg 1280  
25 B 3060        
26 B 3021 2025 Bg 996 mode number reassigned in CCCBDB
27 B 2971 2058 Bg 913 mode number reassigned in CCCBDB
28 B 1664 1050 Bg 614 mode number reassigned in CCCBDB
29 B 1479 1215 Bg 264 mode number reassigned in CCCBDB
30 B 1398 -1682 Bu 3080 mode number reassigned in CCCBDB
31 B 1262 -1733 Bu 2995 mode number reassigned in CCCBDB
32 B 1254 -1721 Bu 2975 mode number reassigned in CCCBDB
33 B 1220 -1615 Bu 2835 mode number reassigned in CCCBDB
34 B 1118 -524 Bu 1642 mode number reassigned in CCCBDB
35 B 992 -453 Bu 1445 mode number reassigned in CCCBDB
36 B 918 -501 Bu 1419 mode number reassigned in CCCBDB
37 B 891        
38 B 883 -363 Bu 1246 mode number reassigned in CCCBDB
39 B 614        
40 B 393        
41 B 193 -359 Bu 552 mode number reassigned in CCCBDB
42 B 93        
The calculated vibrational frequencies were scaled by 0.8789

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.