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/6-31G*

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A 3105 23 Ag 3082  
2 A 3030 25 Ag 3005  
3 A 3011 27 Ag 2984  
4 A 2965 119 Ag 2846  
5 A 2896 1254 Ag 1642  
6 A 1663 221 Ag 1442  
7 A 1448 32 Ag 1416  
8 A 1414 80 Ag 1334  
9 A 1329 49 Ag 1280  
10 A 1283 96 Ag 1187  
11 A 1204 179 Ag 1025  
12 A 1055 131 Ag 924  
13 A 997 595 Ag 402  
14 A 989 638 Ag 351  
15 A 918 -1987 Au 2905 mode number reassigned in CCCBDB
16 A 902 -310 Au 1212 mode number reassigned in CCCBDB
17 A 761 -234 Au 995 mode number reassigned in CCCBDB
18 A 609 -303 Au 912 mode number reassigned in CCCBDB
19 A 400 -374 Au 774 mode number reassigned in CCCBDB
20 A 334 -315 Au 649 mode number reassigned in CCCBDB
21 A 96        
22 A 72        
23 B 3105 194 Bg 2911  
24 B 3030 1750 Bg 1280  
25 B 3010        
26 B 2950 1954 Bg 996 mode number reassigned in CCCBDB
27 B 2898 1985 Bg 913 mode number reassigned in CCCBDB
28 B 1666 1052 Bg 614 mode number reassigned in CCCBDB
29 B 1463 1199 Bg 264 mode number reassigned in CCCBDB
30 B 1416 -1664 Bu 3080 mode number reassigned in CCCBDB
31 B 1289 -1706 Bu 2995 mode number reassigned in CCCBDB
32 B 1273 -1702 Bu 2975 mode number reassigned in CCCBDB
33 B 1238 -1597 Bu 2835 mode number reassigned in CCCBDB
34 B 1142 -500 Bu 1642 mode number reassigned in CCCBDB
35 B 998 -447 Bu 1445 mode number reassigned in CCCBDB
36 B 932 -487 Bu 1419 mode number reassigned in CCCBDB
37 B 903        
38 B 899 -347 Bu 1246 mode number reassigned in CCCBDB
39 B 637        
40 B 420        
41 B 210 -342 Bu 552 mode number reassigned in CCCBDB
42 B 111        
The calculated vibrational frequencies were scaled by 0.9603

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.