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)

LSDA/6-311G*

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A 3097 15 Ag 3082  
2 A 3007 2 Ag 3005  
3 A 2993 9 Ag 2984  
4 A 2956 110 Ag 2846  
5 A 2885 1243 Ag 1642  
6 A 1668 226 Ag 1442  
7 A 1394 -22 Ag 1416  
8 A 1365 31 Ag 1334  
9 A 1292 12 Ag 1280  
10 A 1251 64 Ag 1187  
11 A 1189 164 Ag 1025  
12 A 1051 127 Ag 924  
13 A 1033 631 Ag 402  
14 A 969 618 Ag 351  
15 A 915 -1990 Au 2905 mode number reassigned in CCCBDB
16 A 872 -340 Au 1212 mode number reassigned in CCCBDB
17 A 751 -244 Au 995 mode number reassigned in CCCBDB
18 A 615 -297 Au 912 mode number reassigned in CCCBDB
19 A 402 -372 Au 774 mode number reassigned in CCCBDB
20 A 339 -310 Au 649 mode number reassigned in CCCBDB
21 A 98        
22 A 72        
23 B 3097 186 Bg 2911  
24 B 3007 1727 Bg 1280  
25 B 2992        
26 B 2938 1942 Bg 996 mode number reassigned in CCCBDB
27 B 2891 1978 Bg 913 mode number reassigned in CCCBDB
28 B 1672 1058 Bg 614 mode number reassigned in CCCBDB
29 B 1408 1144 Bg 264 mode number reassigned in CCCBDB
30 B 1367 -1713 Bu 3080 mode number reassigned in CCCBDB
31 B 1259 -1736 Bu 2995 mode number reassigned in CCCBDB
32 B 1245 -1730 Bu 2975 mode number reassigned in CCCBDB
33 B 1199 -1636 Bu 2835 mode number reassigned in CCCBDB
34 B 1135 -507 Bu 1642 mode number reassigned in CCCBDB
35 B 970 -475 Bu 1445 mode number reassigned in CCCBDB
36 B 934 -485 Bu 1419 mode number reassigned in CCCBDB
37 B 901        
38 B 872 -374 Bu 1246 mode number reassigned in CCCBDB
39 B 635        
40 B 425        
41 B 209 -343 Bu 552 mode number reassigned in CCCBDB
42 B 113        
The calculated vibrational frequencies were scaled by 0.9837

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.