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/6-311G**

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A 3116 34 Ag 3082  
2 A 3024 19 Ag 3005  
3 A 3008 24 Ag 2984  
4 A 2968 122 Ag 2846  
5 A 2897 1255 Ag 1642  
6 A 1668 226 Ag 1442  
7 A 1384 -32 Ag 1416  
8 A 1357 23 Ag 1334  
9 A 1286 6 Ag 1280  
10 A 1244 57 Ag 1187  
11 A 1180 155 Ag 1025  
12 A 1047 123 Ag 924  
13 A 1034 632 Ag 402  
14 A 976 625 Ag 351  
15 A 911 -1994 Au 2905 mode number reassigned in CCCBDB
16 A 886 -326 Au 1212 mode number reassigned in CCCBDB
17 A 751 -244 Au 995 mode number reassigned in CCCBDB
18 A 619 -293 Au 912 mode number reassigned in CCCBDB
19 A 400 -374 Au 774 mode number reassigned in CCCBDB
20 A 339 -310 Au 649 mode number reassigned in CCCBDB
21 A 99        
22 A 71        
23 B 3116 205 Bg 2911  
24 B 3023 1743 Bg 1280  
25 B 3008        
26 B 2951 1955 Bg 996 mode number reassigned in CCCBDB
27 B 2903 1990 Bg 913 mode number reassigned in CCCBDB
28 B 1672 1058 Bg 614 mode number reassigned in CCCBDB
29 B 1398 1134 Bg 264 mode number reassigned in CCCBDB
30 B 1359 -1721 Bu 3080 mode number reassigned in CCCBDB
31 B 1251 -1744 Bu 2995 mode number reassigned in CCCBDB
32 B 1235 -1740 Bu 2975 mode number reassigned in CCCBDB
33 B 1191 -1644 Bu 2835 mode number reassigned in CCCBDB
34 B 1131 -511 Bu 1642 mode number reassigned in CCCBDB
35 B 977 -468 Bu 1445 mode number reassigned in CCCBDB
36 B 934 -485 Bu 1419 mode number reassigned in CCCBDB
37 B 896        
38 B 886 -360 Bu 1246 mode number reassigned in CCCBDB
39 B 639        
40 B 425        
41 B 208 -344 Bu 552 mode number reassigned in CCCBDB
42 B 114        
The calculated vibrational frequencies were scaled by 0.9877

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.