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/SDD

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A 3085 3 Ag 3082  
2 A 3005 -0 Ag 3005  
3 A 2989 5 Ag 2984  
4 A 2947 101 Ag 2846  
5 A 2876 1234 Ag 1642  
6 A 1653 211 Ag 1442  
7 A 1477 61 Ag 1416  
8 A 1436 102 Ag 1334  
9 A 1358 78 Ag 1280  
10 A 1301 114 Ag 1187  
11 A 1225 200 Ag 1025  
12 A 1079 155 Ag 924  
13 A 1029 627 Ag 402  
14 A 1008 657 Ag 351  
15 A 994 -1911 Au 2905 mode number reassigned in CCCBDB
16 A 929 -283 Au 1212 mode number reassigned in CCCBDB
17 A 776 -219 Au 995 mode number reassigned in CCCBDB
18 A 619 -293 Au 912 mode number reassigned in CCCBDB
19 A 402 -372 Au 774 mode number reassigned in CCCBDB
20 A 340 -309 Au 649 mode number reassigned in CCCBDB
21 A 90        
22 A 69        
23 B 3084 173 Bg 2911  
24 B 3004 1724 Bg 1280  
25 B 2989        
26 B 2929 1933 Bg 996 mode number reassigned in CCCBDB
27 B 2876 1963 Bg 913 mode number reassigned in CCCBDB
28 B 1655 1041 Bg 614 mode number reassigned in CCCBDB
29 B 1485 1221 Bg 264 mode number reassigned in CCCBDB
30 B 1437 -1643 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 1278 -1557 Bu 2835 mode number reassigned in CCCBDB
34 B 1165 -477 Bu 1642 mode number reassigned in CCCBDB
35 B 1037 -408 Bu 1445 mode number reassigned in CCCBDB
36 B 995 -424 Bu 1419 mode number reassigned in CCCBDB
37 B 958        
38 B 900 -346 Bu 1246 mode number reassigned in CCCBDB
39 B 657        
40 B 427        
41 B 207 -345 Bu 552 mode number reassigned in CCCBDB
42 B 104        
The calculated vibrational frequencies were scaled by 0.9004

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.