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)

HF/6-311G*

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A 3048 -34 Ag 3082  
2 A 2982 -23 Ag 3005  
3 A 2969 -15 Ag 2984  
4 A 2922 76 Ag 2846  
5 A 2864 1222 Ag 1642  
6 A 1678 236 Ag 1442  
7 A 1462 46 Ag 1416  
8 A 1431 97 Ag 1334  
9 A 1364 84 Ag 1280  
10 A 1297 110 Ag 1187  
11 A 1224 199 Ag 1025  
12 A 1070 146 Ag 924  
13 A 1020 618 Ag 402  
14 A 998 647 Ag 351  
15 A 957 -1948 Au 2905 mode number reassigned in CCCBDB
16 A 926 -286 Au 1212 mode number reassigned in CCCBDB
17 A 763 -232 Au 995 mode number reassigned in CCCBDB
18 A 617 -295 Au 912 mode number reassigned in CCCBDB
19 A 405 -369 Au 774 mode number reassigned in CCCBDB
20 A 340 -309 Au 649 mode number reassigned in CCCBDB
21 A 94        
22 A 74        
23 B 3048 137 Bg 2911  
24 B 2981 1701 Bg 1280  
25 B 2969        
26 B 2904 1908 Bg 996 mode number reassigned in CCCBDB
27 B 2864 1951 Bg 913 mode number reassigned in CCCBDB
28 B 1680 1066 Bg 614 mode number reassigned in CCCBDB
29 B 1474 1210 Bg 264 mode number reassigned in CCCBDB
30 B 1430 -1650 Bu 3080 mode number reassigned in CCCBDB
31 B 1308 -1687 Bu 2995 mode number reassigned in CCCBDB
32 B 1289 -1686 Bu 2975 mode number reassigned in CCCBDB
33 B 1259 -1576 Bu 2835 mode number reassigned in CCCBDB
34 B 1156 -486 Bu 1642 mode number reassigned in CCCBDB
35 B 1027 -418 Bu 1445 mode number reassigned in CCCBDB
36 B 958 -461 Bu 1419 mode number reassigned in CCCBDB
37 B 942        
38 B 897 -349 Bu 1246 mode number reassigned in CCCBDB
39 B 652        
40 B 424        
41 B 211 -341 Bu 552 mode number reassigned in CCCBDB
42 B 109        
The calculated vibrational frequencies were scaled by 0.9044

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.