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)

MP2/CEP-121G*

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A 3117 35 Ag 3082  
2 A 3024 19 Ag 3005  
3 A 3013 29 Ag 2984  
4 A 2985 139 Ag 2846  
5 A 2910 1268 Ag 1642  
6 A 1600 158 Ag 1442  
7 A 1446 30 Ag 1416  
8 A 1398 64 Ag 1334  
9 A 1317 37 Ag 1280  
10 A 1258 71 Ag 1187  
11 A 1197 172 Ag 1025  
12 A 1042 118 Ag 924  
13 A 1009 607 Ag 402  
14 A 954 603 Ag 351  
15 A 913 -1992 Au 2905 mode number reassigned in CCCBDB
16 A 814 -398 Au 1212 mode number reassigned in CCCBDB
17 A 743 -252 Au 995 mode number reassigned in CCCBDB
18 A 593 -319 Au 912 mode number reassigned in CCCBDB
19 A 404 -370 Au 774 mode number reassigned in CCCBDB
20 A 332 -317 Au 649 mode number reassigned in CCCBDB
21 A 85        
22 A 70        
23 B 3117 206 Bg 2911  
24 B 3023 1743 Bg 1280  
25 B 3013        
26 B 2966 1970 Bg 996 mode number reassigned in CCCBDB
27 B 2915 2002 Bg 913 mode number reassigned in CCCBDB
28 B 1603 989 Bg 614 mode number reassigned in CCCBDB
29 B 1457 1193 Bg 264 mode number reassigned in CCCBDB
30 B 1399 -1681 Bu 3080 mode number reassigned in CCCBDB
31 B 1273 -1722 Bu 2995 mode number reassigned in CCCBDB
32 B 1254 -1721 Bu 2975 mode number reassigned in CCCBDB
33 B 1214 -1621 Bu 2835 mode number reassigned in CCCBDB
34 B 1137 -505 Bu 1642 mode number reassigned in CCCBDB
35 B 956 -489 Bu 1445 mode number reassigned in CCCBDB
36 B 922 -497 Bu 1419 mode number reassigned in CCCBDB
37 B 898        
38 B 814 -432 Bu 1246 mode number reassigned in CCCBDB
39 B 616        
40 B 414        
41 B 211 -341 Bu 552 mode number reassigned in CCCBDB
42 B 100        
The calculated vibrational frequencies were scaled by 0.9528

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.