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/CEP-31G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A 3130 48 Ag 3082  
2 A 3047 42 Ag 3005  
3 A 3029 45 Ag 2984  
4 A 3002 156 Ag 2846  
5 A 2919 1277 Ag 1642  
6 A 1641 199 Ag 1442  
7 A 1449 33 Ag 1416  
8 A 1407 73 Ag 1334  
9 A 1319 39 Ag 1280  
10 A 1283 96 Ag 1187  
11 A 1207 182 Ag 1025  
12 A 1056 132 Ag 924  
13 A 1006 604 Ag 402  
14 A 999 648 Ag 351  
15 A 943 -1962 Au 2905 mode number reassigned in CCCBDB
16 A 913 -299 Au 1212 mode number reassigned in CCCBDB
17 A 761 -234 Au 995 mode number reassigned in CCCBDB
18 A 612 -300 Au 912 mode number reassigned in CCCBDB
19 A 399 -375 Au 774 mode number reassigned in CCCBDB
20 A 333 -316 Au 649 mode number reassigned in CCCBDB
21 A 87        
22 A 65        
23 B 3130 219 Bg 2911  
24 B 3046 1766 Bg 1280  
25 B 3028        
26 B 2978 1982 Bg 996 mode number reassigned in CCCBDB
27 B 2921 2008 Bg 913 mode number reassigned in CCCBDB
28 B 1644 1030 Bg 614 mode number reassigned in CCCBDB
29 B 1461 1197 Bg 264 mode number reassigned in CCCBDB
30 B 1410 -1670 Bu 3080 mode number reassigned in CCCBDB
31 B 1286 -1709 Bu 2995 mode number reassigned in CCCBDB
32 B 1264 -1711 Bu 2975 mode number reassigned in CCCBDB
33 B 1246 -1589 Bu 2835 mode number reassigned in CCCBDB
34 B 1147 -495 Bu 1642 mode number reassigned in CCCBDB
35 B 1007 -438 Bu 1445 mode number reassigned in CCCBDB
36 B 942 -477 Bu 1419 mode number reassigned in CCCBDB
37 B 920        
38 B 897 -349 Bu 1246 mode number reassigned in CCCBDB
39 B 643        
40 B 420        
41 B 210 -342 Bu 552 mode number reassigned in CCCBDB
42 B 98        
The calculated vibrational frequencies were scaled by 0.9684

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.