National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 17bSeptember 2015
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)

MP2/6-311G*

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A 3111 29 Ag 3082  
2 A 3022 17 Ag 3005  
3 A 3010 26 Ag 2984  
4 A 2979 133 Ag 2846  
5 A 2909 1267 Ag 1642  
6 A 1617 175 Ag 1442  
7 A 1443 27 Ag 1416  
8 A 1399 65 Ag 1334  
9 A 1314 34 Ag 1280  
10 A 1268 81 Ag 1187  
11 A 1204 179 Ag 1025  
12 A 1050 126 Ag 924  
13 A 1012 610 Ag 402  
14 A 967 616 Ag 351  
15 A 920 -1985 Au 2905 mode number reassigned in CCCBDB
16 A 858 -354 Au 1212 mode number reassigned in CCCBDB
17 A 749 -246 Au 995 mode number reassigned in CCCBDB
18 A 603 -309 Au 912 mode number reassigned in CCCBDB
19 A 406 -368 Au 774 mode number reassigned in CCCBDB
20 A 335 -314 Au 649 mode number reassigned in CCCBDB
21 A 90        
22 A 72        
23 B 3111 200 Bg 2911  
24 B 3021 1741 Bg 1280  
25 B 3010        
26 B 2960 1964 Bg 996 mode number reassigned in CCCBDB
27 B 2915 2002 Bg 913 mode number reassigned in CCCBDB
28 B 1620 1006 Bg 614 mode number reassigned in CCCBDB
29 B 1455 1191 Bg 264 mode number reassigned in CCCBDB
30 B 1400 -1680 Bu 3080 mode number reassigned in CCCBDB
31 B 1280 -1715 Bu 2995 mode number reassigned in CCCBDB
32 B 1262 -1713 Bu 2975 mode number reassigned in CCCBDB
33 B 1218 -1617 Bu 2835 mode number reassigned in CCCBDB
34 B 1140 -502 Bu 1642 mode number reassigned in CCCBDB
35 B 969 -476 Bu 1445 mode number reassigned in CCCBDB
36 B 929 -490 Bu 1419 mode number reassigned in CCCBDB
37 B 905        
38 B 858 -388 Bu 1246 mode number reassigned in CCCBDB
39 B 628        
40 B 417        
41 B 214 -338 Bu 552 mode number reassigned in CCCBDB
42 B 105        
The calculated vibrational frequencies were scaled by 0.9503

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.