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)

B1B95/6-31G(2df,p)

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A 3120 38 Ag 3082  
2 A 3036 31 Ag 3005  
3 A 3022 38 Ag 2984  
4 A 2985 139 Ag 2846  
5 A 2911 1269 Ag 1642  
6 A 1668 226 Ag 1442  
7 A 1414 -2 Ag 1416  
8 A 1387 53 Ag 1334  
9 A 1304 24 Ag 1280  
10 A 1266 79 Ag 1187  
11 A 1188 163 Ag 1025  
12 A 1046 122 Ag 924  
13 A 1010 608 Ag 402  
14 A 998 647 Ag 351  
15 A 916 -1989 Au 2905 mode number reassigned in CCCBDB
16 A 907 -305 Au 1212 mode number reassigned in CCCBDB
17 A 748 -247 Au 995 mode number reassigned in CCCBDB
18 A 614 -298 Au 912 mode number reassigned in CCCBDB
19 A 393 -381 Au 774 mode number reassigned in CCCBDB
20 A 331 -318 Au 649 mode number reassigned in CCCBDB
21 A 96        
22 A 70        
23 B 3119 208 Bg 2911  
24 B 3035 1755 Bg 1280  
25 B 3022        
26 B 2968 1972 Bg 996 mode number reassigned in CCCBDB
27 B 2915 2002 Bg 913 mode number reassigned in CCCBDB
28 B 1671 1057 Bg 614 mode number reassigned in CCCBDB
29 B 1427 1163 Bg 264 mode number reassigned in CCCBDB
30 B 1390 -1690 Bu 3080 mode number reassigned in CCCBDB
31 B 1271 -1724 Bu 2995 mode number reassigned in CCCBDB
32 B 1252 -1723 Bu 2975 mode number reassigned in CCCBDB
33 B 1208 -1627 Bu 2835 mode number reassigned in CCCBDB
34 B 1130 -512 Bu 1642 mode number reassigned in CCCBDB
35 B 1003 -442 Bu 1445 mode number reassigned in CCCBDB
36 B 923 -496 Bu 1419 mode number reassigned in CCCBDB
37 B 913        
38 B 898 -348 Bu 1246 mode number reassigned in CCCBDB
39 B 639        
40 B 415        
41 B 202 -350 Bu 552 mode number reassigned in CCCBDB
42 B 111        
The calculated vibrational frequencies were scaled by 0.9577

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.