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)

mPW1PW91/3-21G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A 3111 29 Ag 3082  
2 A 3033 28 Ag 3005  
3 A 3023 39 Ag 2984  
4 A 2992 146 Ag 2846  
5 A 2920 1278 Ag 1642  
6 A 1654 212 Ag 1442  
7 A 1467 51 Ag 1416  
8 A 1436 102 Ag 1334  
9 A 1321 41 Ag 1280  
10 A 1304 117 Ag 1187  
11 A 1230 205 Ag 1025  
12 A 1073 149 Ag 924  
13 A 1005 603 Ag 402  
14 A 980 629 Ag 351  
15 A 942 -1963 Au 2905 mode number reassigned in CCCBDB
16 A 926 -286 Au 1212 mode number reassigned in CCCBDB
17 A 770 -225 Au 995 mode number reassigned in CCCBDB
18 A 616 -296 Au 912 mode number reassigned in CCCBDB
19 A 415 -359 Au 774 mode number reassigned in CCCBDB
20 A 338 -311 Au 649 mode number reassigned in CCCBDB
21 A 87        
22 A 66        
23 B 3111 200 Bg 2911  
24 B 3032 1752 Bg 1280  
25 B 3021        
26 B 2974 1978 Bg 996 mode number reassigned in CCCBDB
27 B 2925 2012 Bg 913 mode number reassigned in CCCBDB
28 B 1657 1043 Bg 614 mode number reassigned in CCCBDB
29 B 1477 1213 Bg 264 mode number reassigned in CCCBDB
30 B 1439 -1641 Bu 3080 mode number reassigned in CCCBDB
31 B 1311 -1684 Bu 2995 mode number reassigned in CCCBDB
32 B 1289 -1686 Bu 2975 mode number reassigned in CCCBDB
33 B 1262 -1573 Bu 2835 mode number reassigned in CCCBDB
34 B 1154 -488 Bu 1642 mode number reassigned in CCCBDB
35 B 1007 -438 Bu 1445 mode number reassigned in CCCBDB
36 B 948 -471 Bu 1419 mode number reassigned in CCCBDB
37 B 935        
38 B 902 -344 Bu 1246 mode number reassigned in CCCBDB
39 B 649        
40 B 426        
41 B 219 -333 Bu 552 mode number reassigned in CCCBDB
42 B 101        
The calculated vibrational frequencies were scaled by 0.9546

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.