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)

MP2/3-21G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A 3107 25 Ag 3082  
2 A 3029 24 Ag 3005  
3 A 3018 34 Ag 2984  
4 A 2987 141 Ag 2846  
5 A 2926 1284 Ag 1642  
6 A 1612 170 Ag 1442  
7 A 1499 83 Ag 1416  
8 A 1461 127 Ag 1334  
9 A 1340 60 Ag 1280  
10 A 1316 129 Ag 1187  
11 A 1235 210 Ag 1025  
12 A 1077 153 Ag 924  
13 A 1002 600 Ag 402  
14 A 966 615 Ag 351  
15 A 931 -1974 Au 2905 mode number reassigned in CCCBDB
16 A 916 -296 Au 1212 mode number reassigned in CCCBDB
17 A 765 -230 Au 995 mode number reassigned in CCCBDB
18 A 610 -302 Au 912 mode number reassigned in CCCBDB
19 A 420 -354 Au 774 mode number reassigned in CCCBDB
20 A 337 -312 Au 649 mode number reassigned in CCCBDB
21 A 89        
22 A 69        
23 B 3107 196 Bg 2911  
24 B 3029 1749 Bg 1280  
25 B 3016        
26 B 2967 1971 Bg 996 mode number reassigned in CCCBDB
27 B 2933 2020 Bg 913 mode number reassigned in CCCBDB
28 B 1614 1000 Bg 614 mode number reassigned in CCCBDB
29 B 1509 1245 Bg 264 mode number reassigned in CCCBDB
30 B 1464 -1616 Bu 3080 mode number reassigned in CCCBDB
31 B 1323 -1672 Bu 2995 mode number reassigned in CCCBDB
32 B 1301 -1674 Bu 2975 mode number reassigned in CCCBDB
33 B 1272 -1563 Bu 2835 mode number reassigned in CCCBDB
34 B 1160 -482 Bu 1642 mode number reassigned in CCCBDB
35 B 1002 -443 Bu 1445 mode number reassigned in CCCBDB
36 B 961 -458 Bu 1419 mode number reassigned in CCCBDB
37 B 917        
38 B 883 -363 Bu 1246 mode number reassigned in CCCBDB
39 B 647        
40 B 425        
41 B 220 -332 Bu 552 mode number reassigned in CCCBDB
42 B 98        
The calculated vibrational frequencies were scaled by 0.9545

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.