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

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IV.C.1. (XIII.D.1.)

Compare vibrational frequencies in CCCBDB for C6H10 (1,5-Hexadiene)

PBEPBE/6-31+G**

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A 3133 51 Ag 3082  
2 A 3046 41 Ag 3005  
3 A 3029 45 Ag 2984  
4 A 2988 142 Ag 2846  
5 A 2914 1272 Ag 1642  
6 A 1641 199 Ag 1442  
7 A 1416 -0 Ag 1416  
8 A 1385 51 Ag 1334  
9 A 1297 17 Ag 1280  
10 A 1264 77 Ag 1187  
11 A 1188 163 Ag 1025  
12 A 1046 122 Ag 924  
13 A 998 596 Ag 402  
14 A 976 625 Ag 351  
15 A 911 -1994 Au 2905 mode number reassigned in CCCBDB
16 A 885 -327 Au 1212 mode number reassigned in CCCBDB
17 A 754 -241 Au 995 mode number reassigned in CCCBDB
18 A 608 -304 Au 912 mode number reassigned in CCCBDB
19 A 397 -377 Au 774 mode number reassigned in CCCBDB
20 A 335 -314 Au 649 mode number reassigned in CCCBDB
21 A 99        
22 A 71        
23 B 3133 222 Bg 2911  
24 B 3045 1765 Bg 1280  
25 B 3028        
26 B 2972 1976 Bg 996 mode number reassigned in CCCBDB
27 B 2918 2005 Bg 913 mode number reassigned in CCCBDB
28 B 1644 1030 Bg 614 mode number reassigned in CCCBDB
29 B 1428 1164 Bg 264 mode number reassigned in CCCBDB
30 B 1389 -1691 Bu 3080 mode number reassigned in CCCBDB
31 B 1269 -1726 Bu 2995 mode number reassigned in CCCBDB
32 B 1252 -1723 Bu 2975 mode number reassigned in CCCBDB
33 B 1210 -1625 Bu 2835 mode number reassigned in CCCBDB
34 B 1130 -512 Bu 1642 mode number reassigned in CCCBDB
35 B 978 -467 Bu 1445 mode number reassigned in CCCBDB
36 B 922 -497 Bu 1419 mode number reassigned in CCCBDB
37 B 900        
38 B 886 -360 Bu 1246 mode number reassigned in CCCBDB
39 B 633        
40 B 421        
41 B 210 -342 Bu 552 mode number reassigned in CCCBDB
42 B 112        
The calculated vibrational frequencies were scaled by 0.9886

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.