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/6-31G**

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A 3129 47 Ag 3082  
2 A 3043 38 Ag 3005  
3 A 3025 41 Ag 2984  
4 A 2987 141 Ag 2846  
5 A 2910 1268 Ag 1642  
6 A 1655 213 Ag 1442  
7 A 1420 4 Ag 1416  
8 A 1390 56 Ag 1334  
9 A 1301 21 Ag 1280  
10 A 1267 80 Ag 1187  
11 A 1190 165 Ag 1025  
12 A 1047 123 Ag 924  
13 A 998 596 Ag 402  
14 A 983 632 Ag 351  
15 A 911 -1994 Au 2905 mode number reassigned in CCCBDB
16 A 882 -330 Au 1212 mode number reassigned in CCCBDB
17 A 754 -241 Au 995 mode number reassigned in CCCBDB
18 A 609 -303 Au 912 mode number reassigned in CCCBDB
19 A 397 -377 Au 774 mode number reassigned in CCCBDB
20 A 334 -315 Au 649 mode number reassigned in CCCBDB
21 A 96        
22 A 71        
23 B 3129 218 Bg 2911  
24 B 3043 1763 Bg 1280  
25 B 3024        
26 B 2972 1976 Bg 996 mode number reassigned in CCCBDB
27 B 2914 2001 Bg 913 mode number reassigned in CCCBDB
28 B 1658 1044 Bg 614 mode number reassigned in CCCBDB
29 B 1434 1170 Bg 264 mode number reassigned in CCCBDB
30 B 1393 -1687 Bu 3080 mode number reassigned in CCCBDB
31 B 1272 -1723 Bu 2995 mode number reassigned in CCCBDB
32 B 1255 -1720 Bu 2975 mode number reassigned in CCCBDB
33 B 1210 -1625 Bu 2835 mode number reassigned in CCCBDB
34 B 1132 -510 Bu 1642 mode number reassigned in CCCBDB
35 B 986 -459 Bu 1445 mode number reassigned in CCCBDB
36 B 924 -495 Bu 1419 mode number reassigned in CCCBDB
37 B 900        
38 B 882 -364 Bu 1246 mode number reassigned in CCCBDB
39 B 633        
40 B 419        
41 B 209 -343 Bu 552 mode number reassigned in CCCBDB
42 B 112        
The calculated vibrational frequencies were scaled by 0.9863

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.