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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I.B.1.d.2.

Bonds types in CCCBDB

All species with C#C bond.

Species Name List all bonds Experimental data
C2 Carbon diatomic List all bonds Experimental data
C2H Ethynyl radical List all bonds Experimental data
C2H- Ethynyl anion List all bonds Experimental data
C2H+ Ethynyl cation List all bonds Experimental data
C2H2 Acetylene List all bonds Experimental data
C2H2+ acetylene cation List all bonds Experimental data
CH3CCH propyne List all bonds Experimental data
HCCOH ethynol List all bonds Experimental data
HCCF Fluoroacetylene List all bonds Experimental data
HCCF+ fluoroacetylene cation List all bonds Experimental data
HCCCl Chloroacetylene List all bonds Experimental data
C4H2 Diacetylene List all bonds Experimental data
C4H2+ diacetlyene cation List all bonds Experimental data
C2H3CCH 1-Buten-3-yne List all bonds Experimental data
CH3CCCH3 2-Butyne List all bonds Experimental data
CHCCH2CH3 1-Butyne List all bonds Experimental data
HCCCN Cyanoacetylene List all bonds Experimental data
HCCCN+ Cyanoacetylene cation List all bonds Experimental data
NH2CCNH2 Diaminoacetylene List all bonds Experimental data
C3H4O 2-Propyn-1-ol List all bonds Experimental data
C2F2 difluoroacetylene List all bonds Experimental data
C2Cl2 dichloroacetylene List all bonds Experimental data
C2Cl2+ dichloroacetylene cation List all bonds Experimental data
C5H6 1-Buten-3-yne, 2-methyl- List all bonds Experimental data
C5H6 3-Penten-1-yne, (E)- List all bonds Experimental data
C5H6 3-Penten-1-yne, (Z)- List all bonds Experimental data
C5H6 Cyclopropylacetylene List all bonds Experimental data
C5H8 1-pentyne List all bonds Experimental data
C3H2O2 Propiolic acid List all bonds Experimental data
C6H2 hexatriyne List all bonds Experimental data
C6H4 (E)-Hexa-1,5-diyne-3-ene List all bonds Experimental data
C6H4 (Z)-Hexa-1,5-diyne-3-ene List all bonds Experimental data
C6H4 Benzyne List all bonds Experimental data
C6H6 2,4-Hexadiyne List all bonds Experimental data
C6H6 Hexa-1,5-diene-3-yne List all bonds Experimental data
C6H10 1-Butyne, 3,3-dimethyl- List all bonds Experimental data
C6H10 1-Hexyne List all bonds Experimental data
C6H10 2-Hexyne List all bonds Experimental data
C6H10 3-Hexyne List all bonds Experimental data
C4N2 2-Butynedinitrile List all bonds Experimental data
C6H5CCH phenylacetylene List all bonds Experimental data