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)

B3PW91/6-311G**

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A 3103 21 Ag 3082  
2 A 3021 16 Ag 3005  
3 A 3009 25 Ag 2984  
4 A 2970 124 Ag 2846  
5 A 2901 1259 Ag 1642  
6 A 1651 209 Ag 1442  
7 A 1419 3 Ag 1416  
8 A 1389 55 Ag 1334  
9 A 1309 29 Ag 1280  
10 A 1269 82 Ag 1187  
11 A 1194 169 Ag 1025  
12 A 1050 126 Ag 924  
13 A 1002 600 Ag 402  
14 A 993 642 Ag 351  
15 A 916 -1989 Au 2905 mode number reassigned in CCCBDB
16 A 905 -307 Au 1212 mode number reassigned in CCCBDB
17 A 754 -241 Au 995 mode number reassigned in CCCBDB
18 A 612 -300 Au 912 mode number reassigned in CCCBDB
19 A 398 -376 Au 774 mode number reassigned in CCCBDB
20 A 335 -314 Au 649 mode number reassigned in CCCBDB
21 A 95        
22 A 72        
23 B 3103 192 Bg 2911  
24 B 3021 1741 Bg 1280  
25 B 3008        
26 B 2953 1957 Bg 996 mode number reassigned in CCCBDB
27 B 2905 1992 Bg 913 mode number reassigned in CCCBDB
28 B 1654 1040 Bg 614 mode number reassigned in CCCBDB
29 B 1432 1168 Bg 264 mode number reassigned in CCCBDB
30 B 1391 -1689 Bu 3080 mode number reassigned in CCCBDB
31 B 1275 -1720 Bu 2995 mode number reassigned in CCCBDB
32 B 1258 -1717 Bu 2975 mode number reassigned in CCCBDB
33 B 1219 -1616 Bu 2835 mode number reassigned in CCCBDB
34 B 1132 -510 Bu 1642 mode number reassigned in CCCBDB
35 B 996 -449 Bu 1445 mode number reassigned in CCCBDB
36 B 925 -494 Bu 1419 mode number reassigned in CCCBDB
37 B 908        
38 B 900 -346 Bu 1246 mode number reassigned in CCCBDB
39 B 640        
40 B 419        
41 B 208 -344 Bu 552 mode number reassigned in CCCBDB
42 B 111        
The calculated vibrational frequencies were scaled by 0.9631

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.