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)

PBEPBE/3-21G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A 3134 52 Ag 3082  
2 A 3051 46 Ag 3005  
3 A 3039 55 Ag 2984  
4 A 3011 165 Ag 2846  
5 A 2935 1293 Ag 1642  
6 A 1648 206 Ag 1442  
7 A 1472 56 Ag 1416  
8 A 1440 106 Ag 1334  
9 A 1315 35 Ag 1280  
10 A 1307 120 Ag 1187  
11 A 1230 205 Ag 1025  
12 A 1075 151 Ag 924  
13 A 997 595 Ag 402  
14 A 975 624 Ag 351  
15 A 933 -1972 Au 2905 mode number reassigned in CCCBDB
16 A 908 -304 Au 1212 mode number reassigned in CCCBDB
17 A 773 -222 Au 995 mode number reassigned in CCCBDB
18 A 615 -297 Au 912 mode number reassigned in CCCBDB
19 A 415 -359 Au 774 mode number reassigned in CCCBDB
20 A 339 -310 Au 649 mode number reassigned in CCCBDB
21 A 90        
22 A 67        
23 B 3134 223 Bg 2911  
24 B 3051 1771 Bg 1280  
25 B 3037        
26 B 2993 1997 Bg 996 mode number reassigned in CCCBDB
27 B 2940 2027 Bg 913 mode number reassigned in CCCBDB
28 B 1651 1037 Bg 614 mode number reassigned in CCCBDB
29 B 1484 1220 Bg 264 mode number reassigned in CCCBDB
30 B 1443 -1637 Bu 3080 mode number reassigned in CCCBDB
31 B 1313 -1682 Bu 2995 mode number reassigned in CCCBDB
32 B 1292 -1683 Bu 2975 mode number reassigned in CCCBDB
33 B 1259 -1576 Bu 2835 mode number reassigned in CCCBDB
34 B 1154 -488 Bu 1642 mode number reassigned in CCCBDB
35 B 996 -449 Bu 1445 mode number reassigned in CCCBDB
36 B 947 -472 Bu 1419 mode number reassigned in CCCBDB
37 B 910        
38 B 906 -340 Bu 1246 mode number reassigned in CCCBDB
39 B 645        
40 B 429        
41 B 220 -332 Bu 552 mode number reassigned in CCCBDB
42 B 105        
The calculated vibrational frequencies were scaled by 0.9909

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.