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)

LSDA/3-21G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A 3117 35 Ag 3082  
2 A 3029 24 Ag 3005  
3 A 3014 30 Ag 2984  
4 A 2985 139 Ag 2846  
5 A 2907 1265 Ag 1642  
6 A 1669 227 Ag 1442  
7 A 1442 26 Ag 1416  
8 A 1413 79 Ag 1334  
9 A 1300 20 Ag 1280  
10 A 1287 100 Ag 1187  
11 A 1216 191 Ag 1025  
12 A 1074 150 Ag 924  
13 A 1017 615 Ag 402  
14 A 987 636 Ag 351  
15 A 937 -1968 Au 2905 mode number reassigned in CCCBDB
16 A 907 -305 Au 1212 mode number reassigned in CCCBDB
17 A 771 -224 Au 995 mode number reassigned in CCCBDB
18 A 623 -289 Au 912 mode number reassigned in CCCBDB
19 A 414 -360 Au 774 mode number reassigned in CCCBDB
20 A 345 -304 Au 649 mode number reassigned in CCCBDB
21 A 94        
22 A 66        
23 B 3117 206 Bg 2911  
24 B 3029 1749 Bg 1280  
25 B 3012        
26 B 2967 1971 Bg 996 mode number reassigned in CCCBDB
27 B 2914 2001 Bg 913 mode number reassigned in CCCBDB
28 B 1672 1058 Bg 614 mode number reassigned in CCCBDB
29 B 1454 1190 Bg 264 mode number reassigned in CCCBDB
30 B 1417 -1663 Bu 3080 mode number reassigned in CCCBDB
31 B 1293 -1702 Bu 2995 mode number reassigned in CCCBDB
32 B 1273 -1702 Bu 2975 mode number reassigned in CCCBDB
33 B 1239 -1596 Bu 2835 mode number reassigned in CCCBDB
34 B 1153 -489 Bu 1642 mode number reassigned in CCCBDB
35 B 989 -456 Bu 1445 mode number reassigned in CCCBDB
36 B 943 -476 Bu 1419 mode number reassigned in CCCBDB
37 B 923        
38 B 909 -337 Bu 1246 mode number reassigned in CCCBDB
39 B 648        
40 B 433        
41 B 219 -333 Bu 552 mode number reassigned in CCCBDB
42 B 105        
The calculated vibrational frequencies were scaled by 0.9836

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.