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)

MP2/6-31G**

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A 3125 43 Ag 3082  
2 A 3033 28 Ag 3005  
3 A 3020 36 Ag 2984  
4 A 2979 133 Ag 2846  
5 A 2908 1266 Ag 1642  
6 A 1625 183 Ag 1442  
7 A 1436 20 Ag 1416  
8 A 1402 68 Ag 1334  
9 A 1315 35 Ag 1280  
10 A 1264 77 Ag 1187  
11 A 1193 168 Ag 1025  
12 A 1044 120 Ag 924  
13 A 1009 607 Ag 402  
14 A 976 625 Ag 351  
15 A 914 -1991 Au 2905 mode number reassigned in CCCBDB
16 A 872 -340 Au 1212 mode number reassigned in CCCBDB
17 A 745 -250 Au 995 mode number reassigned in CCCBDB
18 A 602 -310 Au 912 mode number reassigned in CCCBDB
19 A 399 -375 Au 774 mode number reassigned in CCCBDB
20 A 332 -317 Au 649 mode number reassigned in CCCBDB
21 A 91        
22 A 70        
23 B 3125 214 Bg 2911  
24 B 3033 1753 Bg 1280  
25 B 3019        
26 B 2963 1967 Bg 996 mode number reassigned in CCCBDB
27 B 2914 2001 Bg 913 mode number reassigned in CCCBDB
28 B 1628 1014 Bg 614 mode number reassigned in CCCBDB
29 B 1448 1184 Bg 264 mode number reassigned in CCCBDB
30 B 1404 -1676 Bu 3080 mode number reassigned in CCCBDB
31 B 1271 -1724 Bu 2995 mode number reassigned in CCCBDB
32 B 1257 -1718 Bu 2975 mode number reassigned in CCCBDB
33 B 1214 -1621 Bu 2835 mode number reassigned in CCCBDB
34 B 1135 -507 Bu 1642 mode number reassigned in CCCBDB
35 B 978 -467 Bu 1445 mode number reassigned in CCCBDB
36 B 924 -495 Bu 1419 mode number reassigned in CCCBDB
37 B 900        
38 B 872 -374 Bu 1246 mode number reassigned in CCCBDB
39 B 625        
40 B 412        
41 B 208 -344 Bu 552 mode number reassigned in CCCBDB
42 B 104        
The calculated vibrational frequencies were scaled by 0.9365

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.