CCCBDB listing of experimental data page 2

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Bond Type	Count
H-C	10
C-C	7
C=C	6

Atom 1	Atom 2
C1	C2
C1	C7
C1	H13
C2	C3
C2	H14
C3	C4
C3	H15
C4	C5
C4	H16
C5	C6
C5	H17
C6	C7
C6	C12
C7	C8
C8	C9
C8	H18
C9	C10
C9	H19
C10	C11
C10	H20
C11	C12
C11	H21
C12	H22

State	Config	State description	Conf description	Exp. min.	Dipole (Debye)				Reference	comment	Point Group	Components
State	Config	State description	Conf description	Exp. min.	x	y	z	total	Reference	comment	Point Group	dipole	quadrupole
1	1	¹A	C₂	True							C₂	1	3

State	Config	State description	Conf description	Exp. min.	Quadrupole (D Å)			Reference	comment	Point Group	Components
State	Config	State description	Conf description	Exp. min.	xx	yy	zz	Reference	comment	Point Group	dipole	quadrupole
1	1	¹A	C₂	True						C₂	1	3

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
You are here: Experimental > One molecule all properties

Atom 1	Atom 2
C1	C2
C1	C7
C1	H13
C2	C3
C2	H14
C3	C4
C3	H15
C4	C5
C4	H16
C5	C6
C5	H17
C6	C7
C6	C12
C7	C8
C8	C9
C8	H18
C9	C10
C9	H19
C10	C11
C10	H20
C11	C12
C11	H21
C12	H22

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Atom 1	Atom 2
C1	C2
C1	C7
C1	H13
C2	C3
C2	H14
C3	C4
C3	H15
C4	C5
C4	H16
C5	C6
C5	H17
C6	C7
C6	C12
C7	C8
C8	C9
C8	H18
C9	C10
C9	H19
C10	C11
C10	H20
C11	C12
C11	H21
C12	H22

Experimental data for C12H10 (Heptalene)

Experimental data for C₁₂H₁₀ (Heptalene)

Atom 1	Atom 2
C1	C2
C1	C7
C1	H13
C2	C3
C2	H14
C3	C4
C3	H15
C4	C5
C4	H16
C5	C6
C5	H17
C6	C7
C6	C12
C7	C8
C8	C9
C8	H18
C9	C10
C9	H19
C10	C11
C10	H20
C11	C12
C11	H21
C12	H22