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/SDD

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A 3135 53 Ag 3082  
2 A 3034 29 Ag 3005  
3 A 3017 33 Ag 2984  
4 A 2983 137 Ag 2846  
5 A 2908 1266 Ag 1642  
6 A 1597 155 Ag 1442  
7 A 1465 49 Ag 1416  
8 A 1430 96 Ag 1334  
9 A 1347 67 Ag 1280  
10 A 1285 98 Ag 1187  
11 A 1215 190 Ag 1025  
12 A 1062 138 Ag 924  
13 A 1000 598 Ag 402  
14 A 965 614 Ag 351  
15 A 915 -1990 Au 2905 mode number reassigned in CCCBDB
16 A 844 -368 Au 1212 mode number reassigned in CCCBDB
17 A 783 -212 Au 995 mode number reassigned in CCCBDB
18 A 601 -311 Au 912 mode number reassigned in CCCBDB
19 A 397 -377 Au 774 mode number reassigned in CCCBDB
20 A 333 -316 Au 649 mode number reassigned in CCCBDB
21 A 82        
22 A 70        
23 B 3135 224 Bg 2911  
24 B 3033 1753 Bg 1280  
25 B 3016        
26 B 2963 1967 Bg 996 mode number reassigned in CCCBDB
27 B 2913 2000 Bg 913 mode number reassigned in CCCBDB
28 B 1599 985 Bg 614 mode number reassigned in CCCBDB
29 B 1473 1209 Bg 264 mode number reassigned in CCCBDB
30 B 1432 -1648 Bu 3080 mode number reassigned in CCCBDB
31 B 1298 -1697 Bu 2995 mode number reassigned in CCCBDB
32 B 1272 -1703 Bu 2975 mode number reassigned in CCCBDB
33 B 1263 -1572 Bu 2835 mode number reassigned in CCCBDB
34 B 1159 -483 Bu 1642 mode number reassigned in CCCBDB
35 B 971 -474 Bu 1445 mode number reassigned in CCCBDB
36 B 948 -471 Bu 1419 mode number reassigned in CCCBDB
37 B 896        
38 B 844 -402 Bu 1246 mode number reassigned in CCCBDB
39 B 629        
40 B 420        
41 B 203 -349 Bu 552 mode number reassigned in CCCBDB
42 B 99        
The calculated vibrational frequencies were scaled by 0.9653

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.