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)

B3LYP/3-21G*

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A 3106 24 Ag 3082  
2 A 3032 27 Ag 3005  
3 A 3020 36 Ag 2984  
4 A 2986 140 Ag 2846  
5 A 2917 1275 Ag 1642  
6 A 1651 209 Ag 1442  
7 A 1479 63 Ag 1416  
8 A 1447 113 Ag 1334  
9 A 1327 47 Ag 1280  
10 A 1313 126 Ag 1187  
11 A 1232 207 Ag 1025  
12 A 1075 151 Ag 924  
13 A 1007 605 Ag 402  
14 A 960 609 Ag 351  
15 A 938 -1967 Au 2905 mode number reassigned in CCCBDB
16 A 923 -289 Au 1212 mode number reassigned in CCCBDB
17 A 774 -221 Au 995 mode number reassigned in CCCBDB
18 A 613 -299 Au 912 mode number reassigned in CCCBDB
19 A 415 -359 Au 774 mode number reassigned in CCCBDB
20 A 338 -311 Au 649 mode number reassigned in CCCBDB
21 A 90        
22 A 67        
23 B 3106 195 Bg 2911  
24 B 3031 1751 Bg 1280  
25 B 3018        
26 B 2968 1972 Bg 996 mode number reassigned in CCCBDB
27 B 2920 2007 Bg 913 mode number reassigned in CCCBDB
28 B 1653 1039 Bg 614 mode number reassigned in CCCBDB
29 B 1491 1227 Bg 264 mode number reassigned in CCCBDB
30 B 1450 -1630 Bu 3080 mode number reassigned in CCCBDB
31 B 1318 -1677 Bu 2995 mode number reassigned in CCCBDB
32 B 1296 -1679 Bu 2975 mode number reassigned in CCCBDB
33 B 1272 -1563 Bu 2835 mode number reassigned in CCCBDB
34 B 1156 -486 Bu 1642 mode number reassigned in CCCBDB
35 B 1008 -437 Bu 1445 mode number reassigned in CCCBDB
36 B 954 -465 Bu 1419 mode number reassigned in CCCBDB
37 B 932        
38 B 891 -355 Bu 1246 mode number reassigned in CCCBDB
39 B 649        
40 B 429        
41 B 220 -332 Bu 552 mode number reassigned in CCCBDB
42 B 104        
The calculated vibrational frequencies were scaled by 0.962

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.