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/SDD

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A 3130 48 Ag 3082  
2 A 3033 28 Ag 3005  
3 A 3017 33 Ag 2984  
4 A 2988 142 Ag 2846  
5 A 2904 1262 Ag 1642  
6 A 1633 191 Ag 1442  
7 A 1448 32 Ag 1416  
8 A 1410 76 Ag 1334  
9 A 1316 36 Ag 1280  
10 A 1276 89 Ag 1187  
11 A 1200 175 Ag 1025  
12 A 1060 136 Ag 924  
13 A 1003 601 Ag 402  
14 A 999 648 Ag 351  
15 A 950 -1955 Au 2905 mode number reassigned in CCCBDB
16 A 915 -297 Au 1212 mode number reassigned in CCCBDB
17 A 766 -229 Au 995 mode number reassigned in CCCBDB
18 A 608 -304 Au 912 mode number reassigned in CCCBDB
19 A 393 -381 Au 774 mode number reassigned in CCCBDB
20 A 336 -313 Au 649 mode number reassigned in CCCBDB
21 A 91        
22 A 65        
23 B 3129 218 Bg 2911  
24 B 3032 1752 Bg 1280  
25 B 3015        
26 B 2968 1972 Bg 996 mode number reassigned in CCCBDB
27 B 2907 1994 Bg 913 mode number reassigned in CCCBDB
28 B 1636 1022 Bg 614 mode number reassigned in CCCBDB
29 B 1460 1196 Bg 264 mode number reassigned in CCCBDB
30 B 1412 -1668 Bu 3080 mode number reassigned in CCCBDB
31 B 1281 -1714 Bu 2995 mode number reassigned in CCCBDB
32 B 1262 -1713 Bu 2975 mode number reassigned in CCCBDB
33 B 1245 -1590 Bu 2835 mode number reassigned in CCCBDB
34 B 1144 -498 Bu 1642 mode number reassigned in CCCBDB
35 B 1004 -441 Bu 1445 mode number reassigned in CCCBDB
36 B 950 -469 Bu 1419 mode number reassigned in CCCBDB
37 B 935        
38 B 901 -345 Bu 1246 mode number reassigned in CCCBDB
39 B 639        
40 B 423        
41 B 204 -348 Bu 552 mode number reassigned in CCCBDB
42 B 104        
The calculated vibrational frequencies were scaled by 0.9613

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.