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/STO-3G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A 3166 84 Ag 3082  
2 A 3087 82 Ag 3005  
3 A 3068 84 Ag 2984  
4 A 3028 182 Ag 2846  
5 A 2972 1330 Ag 1642  
6 A 1670 228 Ag 1442  
7 A 1461 45 Ag 1416  
8 A 1399 65 Ag 1334  
9 A 1327 47 Ag 1280  
10 A 1251 64 Ag 1187  
11 A 1179 154 Ag 1025  
12 A 1036 112 Ag 924  
13 A 1007 605 Ag 402  
14 A 989 638 Ag 351  
15 A 900 -2005 Au 2905 mode number reassigned in CCCBDB
16 A 893 -319 Au 1212 mode number reassigned in CCCBDB
17 A 740 -255 Au 995 mode number reassigned in CCCBDB
18 A 588 -324 Au 912 mode number reassigned in CCCBDB
19 A 374 -400 Au 774 mode number reassigned in CCCBDB
20 A 316 -333 Au 649 mode number reassigned in CCCBDB
21 A 80        
22 A 60        
23 B 3166 255 Bg 2911  
24 B 3076 1796 Bg 1280  
25 B 3066        
26 B 3028 2032 Bg 996 mode number reassigned in CCCBDB
27 B 2979 2066 Bg 913 mode number reassigned in CCCBDB
28 B 1673 1059 Bg 614 mode number reassigned in CCCBDB
29 B 1478 1214 Bg 264 mode number reassigned in CCCBDB
30 B 1397 -1683 Bu 3080 mode number reassigned in CCCBDB
31 B 1261 -1734 Bu 2995 mode number reassigned in CCCBDB
32 B 1252 -1723 Bu 2975 mode number reassigned in CCCBDB
33 B 1217 -1618 Bu 2835 mode number reassigned in CCCBDB
34 B 1118 -524 Bu 1642 mode number reassigned in CCCBDB
35 B 994 -451 Bu 1445 mode number reassigned in CCCBDB
36 B 918 -501 Bu 1419 mode number reassigned in CCCBDB
37 B 896        
38 B 884 -362 Bu 1246 mode number reassigned in CCCBDB
39 B 615        
40 B 391        
41 B 191 -361 Bu 552 mode number reassigned in CCCBDB
42 B 94        
The calculated vibrational frequencies were scaled by 0.883

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.