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)

MP3/6-31G*

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A 3087 5 Ag 3082  
2 A 3010 5 Ag 3005  
3 A 2995 11 Ag 2984  
4 A 2951 105 Ag 2846  
5 A 2889 1247 Ag 1642  
6 A 1657 215 Ag 1442  
7 A 1450 34 Ag 1416  
8 A 1411 77 Ag 1334  
9 A 1335 55 Ag 1280  
10 A 1277 90 Ag 1187  
11 A 1201 176 Ag 1025  
12 A 1055 131 Ag 924  
13 A 1016 614 Ag 402  
14 A 973 622 Ag 351  
15 A 918 -1987 Au 2905 mode number reassigned in CCCBDB
16 A 881 -331 Au 1212 mode number reassigned in CCCBDB
17 A 751 -244 Au 995 mode number reassigned in CCCBDB
18 A 602 -310 Au 912 mode number reassigned in CCCBDB
19 A 400 -374 Au 774 mode number reassigned in CCCBDB
20 A 337 -312 Au 649 mode number reassigned in CCCBDB
21 A 91        
22 A 70        
23 B 3087 176 Bg 2911  
24 B 3010 1730 Bg 1280  
25 B 2994        
26 B 2934 1938 Bg 996 mode number reassigned in CCCBDB
27 B 2893 1980 Bg 913 mode number reassigned in CCCBDB
28 B 1660 1046 Bg 614 mode number reassigned in CCCBDB
29 B 1462 1198 Bg 264 mode number reassigned in CCCBDB
30 B 1410 -1670 Bu 3080 mode number reassigned in CCCBDB
31 B 1283 -1712 Bu 2995 mode number reassigned in CCCBDB
32 B 1265 -1710 Bu 2975 mode number reassigned in CCCBDB
33 B 1227 -1608 Bu 2835 mode number reassigned in CCCBDB
34 B 1144 -498 Bu 1642 mode number reassigned in CCCBDB
35 B 975 -470 Bu 1445 mode number reassigned in CCCBDB
36 B 935 -484 Bu 1419 mode number reassigned in CCCBDB
37 B 904        
38 B 881 -365 Bu 1246 mode number reassigned in CCCBDB
39 B 627        
40 B 418        
41 B 208 -344 Bu 552 mode number reassigned in CCCBDB
42 B 103        
The calculated vibrational frequencies were scaled by 0.9386

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.