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)

mPW1PW91/6-31+G**

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A 3108 26 Ag 3082  
2 A 3023 18 Ag 3005  
3 A 3010 26 Ag 2984  
4 A 2969 123 Ag 2846  
5 A 2896 1254 Ag 1642  
6 A 1648 206 Ag 1442  
7 A 1415 -1 Ag 1416  
8 A 1386 52 Ag 1334  
9 A 1307 27 Ag 1280  
10 A 1263 76 Ag 1187  
11 A 1189 164 Ag 1025  
12 A 1045 121 Ag 924  
13 A 1002 600 Ag 402  
14 A 983 632 Ag 351  
15 A 912 -1993 Au 2905 mode number reassigned in CCCBDB
16 A 902 -310 Au 1212 mode number reassigned in CCCBDB
17 A 749 -246 Au 995 mode number reassigned in CCCBDB
18 A 607 -305 Au 912 mode number reassigned in CCCBDB
19 A 395 -379 Au 774 mode number reassigned in CCCBDB
20 A 334 -315 Au 649 mode number reassigned in CCCBDB
21 A 95        
22 A 71        
23 B 3108 197 Bg 2911  
24 B 3023 1743 Bg 1280  
25 B 3010        
26 B 2952 1956 Bg 996 mode number reassigned in CCCBDB
27 B 2901 1988 Bg 913 mode number reassigned in CCCBDB
28 B 1651 1037 Bg 614 mode number reassigned in CCCBDB
29 B 1426 1162 Bg 264 mode number reassigned in CCCBDB
30 B 1388 -1692 Bu 3080 mode number reassigned in CCCBDB
31 B 1269 -1726 Bu 2995 mode number reassigned in CCCBDB
32 B 1251 -1724 Bu 2975 mode number reassigned in CCCBDB
33 B 1212 -1623 Bu 2835 mode number reassigned in CCCBDB
34 B 1129 -513 Bu 1642 mode number reassigned in CCCBDB
35 B 986 -459 Bu 1445 mode number reassigned in CCCBDB
36 B 920 -499 Bu 1419 mode number reassigned in CCCBDB
37 B 904        
38 B 898 -348 Bu 1246 mode number reassigned in CCCBDB
39 B 633        
40 B 417        
41 B 206 -346 Bu 552 mode number reassigned in CCCBDB
42 B 110        
The calculated vibrational frequencies were scaled by 0.9518

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.