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)

MP2/CEP-31G*

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A 3116 34 Ag 3082  
2 A 3032 27 Ag 3005  
3 A 3015 31 Ag 2984  
4 A 2999 153 Ag 2846  
5 A 2921 1279 Ag 1642  
6 A 1618 176 Ag 1442  
7 A 1432 16 Ag 1416  
8 A 1390 56 Ag 1334  
9 A 1318 38 Ag 1280  
10 A 1254 67 Ag 1187  
11 A 1198 173 Ag 1025  
12 A 1041 117 Ag 924  
13 A 1015 613 Ag 402  
14 A 961 610 Ag 351  
15 A 903 -2002 Au 2905 mode number reassigned in CCCBDB
16 A 823 -389 Au 1212 mode number reassigned in CCCBDB
17 A 744 -251 Au 995 mode number reassigned in CCCBDB
18 A 599 -313 Au 912 mode number reassigned in CCCBDB
19 A 399 -375 Au 774 mode number reassigned in CCCBDB
20 A 330 -319 Au 649 mode number reassigned in CCCBDB
21 A 85        
22 A 66        
23 B 3116 205 Bg 2911  
24 B 3032 1752 Bg 1280  
25 B 3014        
26 B 2980 1984 Bg 996 mode number reassigned in CCCBDB
27 B 2925 2012 Bg 913 mode number reassigned in CCCBDB
28 B 1621 1007 Bg 614 mode number reassigned in CCCBDB
29 B 1441 1177 Bg 264 mode number reassigned in CCCBDB
30 B 1390 -1690 Bu 3080 mode number reassigned in CCCBDB
31 B 1270 -1725 Bu 2995 mode number reassigned in CCCBDB
32 B 1251 -1724 Bu 2975 mode number reassigned in CCCBDB
33 B 1207 -1628 Bu 2835 mode number reassigned in CCCBDB
34 B 1134 -508 Bu 1642 mode number reassigned in CCCBDB
35 B 965 -480 Bu 1445 mode number reassigned in CCCBDB
36 B 912 -507 Bu 1419 mode number reassigned in CCCBDB
37 B 883        
38 B 822 -424 Bu 1246 mode number reassigned in CCCBDB
39 B 621        
40 B 407        
41 B 211 -341 Bu 552 mode number reassigned in CCCBDB
42 B 91        
The calculated vibrational frequencies were scaled by 0.9494

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.