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/3-21G*

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A 3056 -26 Ag 3082  
2 A 2993 -12 Ag 3005  
3 A 2982 -2 Ag 2984  
4 A 2941 95 Ag 2846  
5 A 2881 1239 Ag 1642  
6 A 1675 233 Ag 1442  
7 A 1486 70 Ag 1416  
8 A 1457 123 Ag 1334  
9 A 1352 72 Ag 1280  
10 A 1323 136 Ag 1187  
11 A 1246 221 Ag 1025  
12 A 1088 164 Ag 924  
13 A 1047 645 Ag 402  
14 A 1004 653 Ag 351  
15 A 960 -1945 Au 2905 mode number reassigned in CCCBDB
16 A 932 -280 Au 1212 mode number reassigned in CCCBDB
17 A 776 -219 Au 995 mode number reassigned in CCCBDB
18 A 622 -290 Au 912 mode number reassigned in CCCBDB
19 A 422 -352 Au 774 mode number reassigned in CCCBDB
20 A 340 -309 Au 649 mode number reassigned in CCCBDB
21 A 89        
22 A 69        
23 B 3056 145 Bg 2911  
24 B 2993 1713 Bg 1280  
25 B 2981        
26 B 2923 1927 Bg 996 mode number reassigned in CCCBDB
27 B 2883 1970 Bg 913 mode number reassigned in CCCBDB
28 B 1677 1063 Bg 614 mode number reassigned in CCCBDB
29 B 1495 1231 Bg 264 mode number reassigned in CCCBDB
30 B 1459 -1621 Bu 3080 mode number reassigned in CCCBDB
31 B 1330 -1665 Bu 2995 mode number reassigned in CCCBDB
32 B 1303 -1672 Bu 2975 mode number reassigned in CCCBDB
33 B 1290 -1545 Bu 2835 mode number reassigned in CCCBDB
34 B 1168 -474 Bu 1642 mode number reassigned in CCCBDB
35 B 1054 -391 Bu 1445 mode number reassigned in CCCBDB
36 B 1004 -415 Bu 1419 mode number reassigned in CCCBDB
37 B 965        
38 B 877 -369 Bu 1246 mode number reassigned in CCCBDB
39 B 669        
40 B 432        
41 B 222 -330 Bu 552 mode number reassigned in CCCBDB
42 B 99        
The calculated vibrational frequencies were scaled by 0.9026

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.