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 3121 39 Ag 3082  
2 A 3039 34 Ag 3005  
3 A 3018 34 Ag 2984  
4 A 2970 124 Ag 2846  
5 A 2896 1254 Ag 1642  
6 A 1660 218 Ag 1442  
7 A 1469 53 Ag 1416  
8 A 1436 102 Ag 1334  
9 A 1337 57 Ag 1280  
10 A 1305 118 Ag 1187  
11 A 1221 196 Ag 1025  
12 A 1075 151 Ag 924  
13 A 1007 605 Ag 402  
14 A 993 642 Ag 351  
15 A 943 -1962 Au 2905 mode number reassigned in CCCBDB
16 A 927 -285 Au 1212 mode number reassigned in CCCBDB
17 A 779 -216 Au 995 mode number reassigned in CCCBDB
18 A 616 -296 Au 912 mode number reassigned in CCCBDB
19 A 407 -367 Au 774 mode number reassigned in CCCBDB
20 A 341 -308 Au 649 mode number reassigned in CCCBDB
21 A 94        
22 A 70        
23 B 3121 210 Bg 2911  
24 B 3039 1759 Bg 1280  
25 B 3018        
26 B 2953 1957 Bg 996 mode number reassigned in CCCBDB
27 B 2898 1985 Bg 913 mode number reassigned in CCCBDB
28 B 1663 1049 Bg 614 mode number reassigned in CCCBDB
29 B 1482 1218 Bg 264 mode number reassigned in CCCBDB
30 B 1439 -1641 Bu 3080 mode number reassigned in CCCBDB
31 B 1309 -1686 Bu 2995 mode number reassigned in CCCBDB
32 B 1285 -1690 Bu 2975 mode number reassigned in CCCBDB
33 B 1271 -1564 Bu 2835 mode number reassigned in CCCBDB
34 B 1162 -480 Bu 1642 mode number reassigned in CCCBDB
35 B 1010 -435 Bu 1445 mode number reassigned in CCCBDB
36 B 956 -463 Bu 1419 mode number reassigned in CCCBDB
37 B 939        
38 B 910 -336 Bu 1246 mode number reassigned in CCCBDB
39 B 649        
40 B 430        
41 B 213 -339 Bu 552 mode number reassigned in CCCBDB
42 B 109        
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.