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/STO-3G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A 3179 97 Ag 3082  
2 A 3093 88 Ag 3005  
3 A 3075 91 Ag 2984  
4 A 3040 194 Ag 2846  
5 A 2974 1332 Ag 1642  
6 A 1651 209 Ag 1442  
7 A 1468 52 Ag 1416  
8 A 1404 70 Ag 1334  
9 A 1320 40 Ag 1280  
10 A 1258 71 Ag 1187  
11 A 1185 160 Ag 1025  
12 A 1039 115 Ag 924  
13 A 998 596 Ag 402  
14 A 979 628 Ag 351  
15 A 899 -2006 Au 2905 mode number reassigned in CCCBDB
16 A 871 -341 Au 1212 mode number reassigned in CCCBDB
17 A 747 -248 Au 995 mode number reassigned in CCCBDB
18 A 586 -326 Au 912 mode number reassigned in CCCBDB
19 A 381 -393 Au 774 mode number reassigned in CCCBDB
20 A 317 -332 Au 649 mode number reassigned in CCCBDB
21 A 82        
22 A 61        
23 B 3179 268 Bg 2911  
24 B 3083 1803 Bg 1280  
25 B 3072        
26 B 3040 2044 Bg 996 mode number reassigned in CCCBDB
27 B 2982 2069 Bg 913 mode number reassigned in CCCBDB
28 B 1654 1040 Bg 614 mode number reassigned in CCCBDB
29 B 1486 1222 Bg 264 mode number reassigned in CCCBDB
30 B 1405 -1675 Bu 3080 mode number reassigned in CCCBDB
31 B 1267 -1728 Bu 2995 mode number reassigned in CCCBDB
32 B 1258 -1717 Bu 2975 mode number reassigned in CCCBDB
33 B 1222 -1613 Bu 2835 mode number reassigned in CCCBDB
34 B 1122 -520 Bu 1642 mode number reassigned in CCCBDB
35 B 986 -459 Bu 1445 mode number reassigned in CCCBDB
36 B 920 -499 Bu 1419 mode number reassigned in CCCBDB
37 B 886        
38 B 871 -375 Bu 1246 mode number reassigned in CCCBDB
39 B 612        
40 B 396        
41 B 197 -355 Bu 552 mode number reassigned in CCCBDB
42 B 96        
The calculated vibrational frequencies were scaled by 0.9136

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.