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/STO-3G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A 3161 79 Ag 3082  
2 A 3077 72 Ag 3005  
3 A 3060 76 Ag 2984  
4 A 3022 176 Ag 2846  
5 A 2959 1317 Ag 1642  
6 A 1645 203 Ag 1442  
7 A 1435 19 Ag 1416  
8 A 1375 41 Ag 1334  
9 A 1295 15 Ag 1280  
10 A 1231 44 Ag 1187  
11 A 1165 140 Ag 1025  
12 A 1029 105 Ag 924  
13 A 1004 602 Ag 402  
14 A 971 620 Ag 351  
15 A 891 -2014 Au 2905 mode number reassigned in CCCBDB
16 A 873 -339 Au 1212 mode number reassigned in CCCBDB
17 A 740 -255 Au 995 mode number reassigned in CCCBDB
18 A 586 -326 Au 912 mode number reassigned in CCCBDB
19 A 373 -401 Au 774 mode number reassigned in CCCBDB
20 A 315 -334 Au 649 mode number reassigned in CCCBDB
21 A 84        
22 A 59        
23 B 3161 250 Bg 2911  
24 B 3067 1787 Bg 1280  
25 B 3057        
26 B 3021 2025 Bg 996 mode number reassigned in CCCBDB
27 B 2967 2054 Bg 913 mode number reassigned in CCCBDB
28 B 1647 1033 Bg 614 mode number reassigned in CCCBDB
29 B 1454 1190 Bg 264 mode number reassigned in CCCBDB
30 B 1375 -1705 Bu 3080 mode number reassigned in CCCBDB
31 B 1240 -1755 Bu 2995 mode number reassigned in CCCBDB
32 B 1233 -1742 Bu 2975 mode number reassigned in CCCBDB
33 B 1198 -1637 Bu 2835 mode number reassigned in CCCBDB
34 B 1110 -532 Bu 1642 mode number reassigned in CCCBDB
35 B 974 -471 Bu 1445 mode number reassigned in CCCBDB
36 B 914 -505 Bu 1419 mode number reassigned in CCCBDB
37 B 881        
38 B 873 -373 Bu 1246 mode number reassigned in CCCBDB
39 B 609        
40 B 394        
41 B 190 -362 Bu 552 mode number reassigned in CCCBDB
42 B 97        
The calculated vibrational frequencies were scaled by 0.8955

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.