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)

LSDA/cc-pVDZ

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A 3140 58 Ag 3082  
2 A 3038 33 Ag 3005  
3 A 3022 38 Ag 2984  
4 A 2982 136 Ag 2846  
5 A 2905 1263 Ag 1642  
6 A 1681 239 Ag 1442  
7 A 1363 -53 Ag 1416  
8 A 1339 5 Ag 1334  
9 A 1280 0 Ag 1280  
10 A 1230 43 Ag 1187  
11 A 1169 144 Ag 1025  
12 A 1044 120 Ag 924  
13 A 1039 637 Ag 402  
14 A 971 620 Ag 351  
15 A 904 -2001 Au 2905 mode number reassigned in CCCBDB
16 A 879 -333 Au 1212 mode number reassigned in CCCBDB
17 A 750 -245 Au 995 mode number reassigned in CCCBDB
18 A 618 -294 Au 912 mode number reassigned in CCCBDB
19 A 393 -381 Au 774 mode number reassigned in CCCBDB
20 A 338 -311 Au 649 mode number reassigned in CCCBDB
21 A 100        
22 A 71        
23 B 3140 229 Bg 2911  
24 B 3037 1757 Bg 1280  
25 B 3022        
26 B 2966 1970 Bg 996 mode number reassigned in CCCBDB
27 B 2910 1997 Bg 913 mode number reassigned in CCCBDB
28 B 1684 1070 Bg 614 mode number reassigned in CCCBDB
29 B 1374 1110 Bg 264 mode number reassigned in CCCBDB
30 B 1340 -1740 Bu 3080 mode number reassigned in CCCBDB
31 B 1239 -1756 Bu 2995 mode number reassigned in CCCBDB
32 B 1222 -1753 Bu 2975 mode number reassigned in CCCBDB
33 B 1173 -1662 Bu 2835 mode number reassigned in CCCBDB
34 B 1126 -516 Bu 1642 mode number reassigned in CCCBDB
35 B 973 -472 Bu 1445 mode number reassigned in CCCBDB
36 B 935 -484 Bu 1419 mode number reassigned in CCCBDB
37 B 888        
38 B 879 -367 Bu 1246 mode number reassigned in CCCBDB
39 B 635        
40 B 420        
41 B 204 -348 Bu 552 mode number reassigned in CCCBDB
42 B 114        
The calculated vibrational frequencies were scaled by 0.989

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.