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)

BLYP/6-31G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A 3136 54 Ag 3082  
2 A 3054 49 Ag 3005  
3 A 3029 45 Ag 2984  
4 A 2984 138 Ag 2846  
5 A 2906 1264 Ag 1642  
6 A 1651 209 Ag 1442  
7 A 1477 61 Ag 1416  
8 A 1443 109 Ag 1334  
9 A 1334 54 Ag 1280  
10 A 1312 125 Ag 1187  
11 A 1223 198 Ag 1025  
12 A 1075 151 Ag 924  
13 A 1004 602 Ag 402  
14 A 974 623 Ag 351  
15 A 931 -1974 Au 2905 mode number reassigned in CCCBDB
16 A 920 -292 Au 1212 mode number reassigned in CCCBDB
17 A 783 -212 Au 995 mode number reassigned in CCCBDB
18 A 615 -297 Au 912 mode number reassigned in CCCBDB
19 A 409 -365 Au 774 mode number reassigned in CCCBDB
20 A 340 -309 Au 649 mode number reassigned in CCCBDB
21 A 95        
22 A 71        
23 B 3136 225 Bg 2911  
24 B 3054 1774 Bg 1280  
25 B 3028        
26 B 2967 1971 Bg 996 mode number reassigned in CCCBDB
27 B 2908 1995 Bg 913 mode number reassigned in CCCBDB
28 B 1654 1040 Bg 614 mode number reassigned in CCCBDB
29 B 1492 1228 Bg 264 mode number reassigned in CCCBDB
30 B 1447 -1633 Bu 3080 mode number reassigned in CCCBDB
31 B 1315 -1680 Bu 2995 mode number reassigned in CCCBDB
32 B 1289 -1686 Bu 2975 mode number reassigned in CCCBDB
33 B 1274 -1561 Bu 2835 mode number reassigned in CCCBDB
34 B 1162 -480 Bu 1642 mode number reassigned in CCCBDB
35 B 1005 -440 Bu 1445 mode number reassigned in CCCBDB
36 B 957 -462 Bu 1419 mode number reassigned in CCCBDB
37 B 923        
38 B 906 -340 Bu 1246 mode number reassigned in CCCBDB
39 B 647        
40 B 431        
41 B 215 -337 Bu 552 mode number reassigned in CCCBDB
42 B 111        
The calculated vibrational frequencies were scaled by 0.9924

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.