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)

B3PW91/3-21G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A 3113 31 Ag 3082  
2 A 3035 30 Ag 3005  
3 A 3025 41 Ag 2984  
4 A 2995 149 Ag 2846  
5 A 2922 1280 Ag 1642  
6 A 1653 211 Ag 1442  
7 A 1470 54 Ag 1416  
8 A 1438 104 Ag 1334  
9 A 1321 41 Ag 1280  
10 A 1307 120 Ag 1187  
11 A 1230 205 Ag 1025  
12 A 1074 150 Ag 924  
13 A 1005 603 Ag 402  
14 A 976 625 Ag 351  
15 A 940 -1965 Au 2905 mode number reassigned in CCCBDB
16 A 924 -288 Au 1212 mode number reassigned in CCCBDB
17 A 771 -224 Au 995 mode number reassigned in CCCBDB
18 A 615 -297 Au 912 mode number reassigned in CCCBDB
19 A 414 -360 Au 774 mode number reassigned in CCCBDB
20 A 338 -311 Au 649 mode number reassigned in CCCBDB
21 A 89        
22 A 67        
23 B 3113 202 Bg 2911  
24 B 3035 1755 Bg 1280  
25 B 3023        
26 B 2977 1981 Bg 996 mode number reassigned in CCCBDB
27 B 2927 2014 Bg 913 mode number reassigned in CCCBDB
28 B 1655 1041 Bg 614 mode number reassigned in CCCBDB
29 B 1480 1216 Bg 264 mode number reassigned in CCCBDB
30 B 1441 -1639 Bu 3080 mode number reassigned in CCCBDB
31 B 1313 -1682 Bu 2995 mode number reassigned in CCCBDB
32 B 1290 -1685 Bu 2975 mode number reassigned in CCCBDB
33 B 1264 -1571 Bu 2835 mode number reassigned in CCCBDB
34 B 1154 -488 Bu 1642 mode number reassigned in CCCBDB
35 B 1006 -439 Bu 1445 mode number reassigned in CCCBDB
36 B 949 -470 Bu 1419 mode number reassigned in CCCBDB
37 B 932        
38 B 900 -346 Bu 1246 mode number reassigned in CCCBDB
39 B 649        
40 B 427        
41 B 219 -333 Bu 552 mode number reassigned in CCCBDB
42 B 102        
The calculated vibrational frequencies were scaled by 0.9612

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.