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)

QCISD/6-311G**

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A 3094 12 Ag 3082  
2 A 3014 9 Ag 3005  
3 A 3002 18 Ag 2984  
4 A 2959 113 Ag 2846  
5 A 2897 1255 Ag 1642  
6 A 1636 194 Ag 1442  
7 A 1433 17 Ag 1416  
8 A 1403 69 Ag 1334  
9 A 1332 52 Ag 1280  
10 A 1265 78 Ag 1187  
11 A 1199 174 Ag 1025  
12 A 1047 123 Ag 924  
13 A 1017 615 Ag 402  
14 A 972 621 Ag 351  
15 A 915 -1990 Au 2905 mode number reassigned in CCCBDB
16 A 879 -333 Au 1212 mode number reassigned in CCCBDB
17 A 749 -246 Au 995 mode number reassigned in CCCBDB
18 A 602 -310 Au 912 mode number reassigned in CCCBDB
19 A 400 -374 Au 774 mode number reassigned in CCCBDB
20 A 336 -313 Au 649 mode number reassigned in CCCBDB
21 A 91        
22 A 72        
23 B 3094 183 Bg 2911  
24 B 3013 1733 Bg 1280  
25 B 3002        
26 B 2941 1945 Bg 996 mode number reassigned in CCCBDB
27 B 2901 1988 Bg 913 mode number reassigned in CCCBDB
28 B 1639 1025 Bg 614 mode number reassigned in CCCBDB
29 B 1444 1180 Bg 264 mode number reassigned in CCCBDB
30 B 1402 -1678 Bu 3080 mode number reassigned in CCCBDB
31 B 1276 -1719 Bu 2995 mode number reassigned in CCCBDB
32 B 1262 -1713 Bu 2975 mode number reassigned in CCCBDB
33 B 1223 -1612 Bu 2835 mode number reassigned in CCCBDB
34 B 1137 -505 Bu 1642 mode number reassigned in CCCBDB
35 B 974 -471 Bu 1445 mode number reassigned in CCCBDB
36 B 925 -494 Bu 1419 mode number reassigned in CCCBDB
37 B 900        
38 B 879 -367 Bu 1246 mode number reassigned in CCCBDB
39 B 626        
40 B 416        
41 B 208 -344 Bu 552 mode number reassigned in CCCBDB
42 B 104        
The calculated vibrational frequencies were scaled by 0.9541

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.