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/cc-pVTZ

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A 3098 16 Ag 3082  
2 A 3019 14 Ag 3005  
3 A 3006 22 Ag 2984  
4 A 2959 113 Ag 2846  
5 A 2894 1252 Ag 1642  
6 A 1647 205 Ag 1442  
7 A 1431 15 Ag 1416  
8 A 1403 69 Ag 1334  
9 A 1316 36 Ag 1280  
10 A 1282 95 Ag 1187  
11 A 1201 176 Ag 1025  
12 A 1056 132 Ag 924  
13 A 999 597 Ag 402  
14 A 986 635 Ag 351  
15 A 924 -1981 Au 2905 mode number reassigned in CCCBDB
16 A 914 -298 Au 1212 mode number reassigned in CCCBDB
17 A 761 -234 Au 995 mode number reassigned in CCCBDB
18 A 613 -299 Au 912 mode number reassigned in CCCBDB
19 A 402 -372 Au 774 mode number reassigned in CCCBDB
20 A 338 -311 Au 649 mode number reassigned in CCCBDB
21 A 97        
22 A 72        
23 B 3098 187 Bg 2911  
24 B 3019 1739 Bg 1280  
25 B 3006        
26 B 2943 1947 Bg 996 mode number reassigned in CCCBDB
27 B 2897 1984 Bg 913 mode number reassigned in CCCBDB
28 B 1650 1036 Bg 614 mode number reassigned in CCCBDB
29 B 1445 1181 Bg 264 mode number reassigned in CCCBDB
30 B 1407 -1673 Bu 3080 mode number reassigned in CCCBDB
31 B 1287 -1708 Bu 2995 mode number reassigned in CCCBDB
32 B 1267 -1708 Bu 2975 mode number reassigned in CCCBDB
33 B 1236 -1599 Bu 2835 mode number reassigned in CCCBDB
34 B 1140 -502 Bu 1642 mode number reassigned in CCCBDB
35 B 1002 -443 Bu 1445 mode number reassigned in CCCBDB
36 B 932 -487 Bu 1419 mode number reassigned in CCCBDB
37 B 919        
38 B 899 -347 Bu 1246 mode number reassigned in CCCBDB
39 B 645        
40 B 424        
41 B 212 -340 Bu 552 mode number reassigned in CCCBDB
42 B 113        
The calculated vibrational frequencies were scaled by 0.9651

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.