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)

PBEPBE/6-31G(2df,p)

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A 3132 50 Ag 3082  
2 A 3047 42 Ag 3005  
3 A 3029 45 Ag 2984  
4 A 2989 143 Ag 2846  
5 A 2912 1270 Ag 1642  
6 A 1650 208 Ag 1442  
7 A 1410 -6 Ag 1416  
8 A 1384 50 Ag 1334  
9 A 1293 13 Ag 1280  
10 A 1269 82 Ag 1187  
11 A 1187 162 Ag 1025  
12 A 1045 121 Ag 924  
13 A 1002 600 Ag 402  
14 A 991 640 Ag 351  
15 A 910 -1995 Au 2905 mode number reassigned in CCCBDB
16 A 890 -322 Au 1212 mode number reassigned in CCCBDB
17 A 753 -242 Au 995 mode number reassigned in CCCBDB
18 A 613 -299 Au 912 mode number reassigned in CCCBDB
19 A 395 -379 Au 774 mode number reassigned in CCCBDB
20 A 334 -315 Au 649 mode number reassigned in CCCBDB
21 A 96        
22 A 71        
23 B 3132 221 Bg 2911  
24 B 3047 1767 Bg 1280  
25 B 3029        
26 B 2972 1976 Bg 996 mode number reassigned in CCCBDB
27 B 2917 2004 Bg 913 mode number reassigned in CCCBDB
28 B 1653 1039 Bg 614 mode number reassigned in CCCBDB
29 B 1425 1161 Bg 264 mode number reassigned in CCCBDB
30 B 1388 -1692 Bu 3080 mode number reassigned in CCCBDB
31 B 1273 -1722 Bu 2995 mode number reassigned in CCCBDB
32 B 1253 -1722 Bu 2975 mode number reassigned in CCCBDB
33 B 1209 -1626 Bu 2835 mode number reassigned in CCCBDB
34 B 1131 -511 Bu 1642 mode number reassigned in CCCBDB
35 B 995 -450 Bu 1445 mode number reassigned in CCCBDB
36 B 924 -495 Bu 1419 mode number reassigned in CCCBDB
37 B 900        
38 B 891 -355 Bu 1246 mode number reassigned in CCCBDB
39 B 638        
40 B 417        
41 B 208 -344 Bu 552 mode number reassigned in CCCBDB
42 B 113        
The calculated vibrational frequencies were scaled by 0.9897

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.