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)

B3LYP/aug-cc-pVDZ

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A 3130 48 Ag 3082  
2 A 3043 38 Ag 3005  
3 A 3034 50 Ag 2984  
4 A 2988 142 Ag 2846  
5 A 2918 1276 Ag 1642  
6 A 1652 210 Ag 1442  
7 A 1418 2 Ag 1416  
8 A 1394 60 Ag 1334  
9 A 1306 26 Ag 1280  
10 A 1277 90 Ag 1187  
11 A 1195 170 Ag 1025  
12 A 1051 127 Ag 924  
13 A 999 597 Ag 402  
14 A 984 633 Ag 351  
15 A 926 -1979 Au 2905 mode number reassigned in CCCBDB
16 A 915 -297 Au 1212 mode number reassigned in CCCBDB
17 A 755 -240 Au 995 mode number reassigned in CCCBDB
18 A 610 -302 Au 912 mode number reassigned in CCCBDB
19 A 401 -373 Au 774 mode number reassigned in CCCBDB
20 A 338 -311 Au 649 mode number reassigned in CCCBDB
21 A 93        
22 A 71        
23 B 3130 219 Bg 2911  
24 B 3043 1763 Bg 1280  
25 B 3034        
26 B 2971 1975 Bg 996 mode number reassigned in CCCBDB
27 B 2921 2008 Bg 913 mode number reassigned in CCCBDB
28 B 1655 1041 Bg 614 mode number reassigned in CCCBDB
29 B 1428 1164 Bg 264 mode number reassigned in CCCBDB
30 B 1399 -1681 Bu 3080 mode number reassigned in CCCBDB
31 B 1282 -1713 Bu 2995 mode number reassigned in CCCBDB
32 B 1257 -1718 Bu 2975 mode number reassigned in CCCBDB
33 B 1217 -1618 Bu 2835 mode number reassigned in CCCBDB
34 B 1136 -506 Bu 1642 mode number reassigned in CCCBDB
35 B 988 -457 Bu 1445 mode number reassigned in CCCBDB
36 B 928 -491 Bu 1419 mode number reassigned in CCCBDB
37 B 921        
38 B 903 -343 Bu 1246 mode number reassigned in CCCBDB
39 B 640        
40 B 424        
41 B 211 -341 Bu 552 mode number reassigned in CCCBDB
42 B 108        
The calculated vibrational frequencies were scaled by 0.9704

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.