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	hartrees
Energy at 0K	-307.785633
Energy at 298.15K
HF Energy	-306.394776
Nuclear repulsion energy	301.605699

Atom	y (Å)	z (Å)
C1	0.000	-0.042
C2	0.000	1.295
C3	0.660	2.554
C4	-0.660	2.554
C5	1.164	-0.906
C6	-1.164	-0.906
C7	0.728	-2.188
C8	-0.728	-2.188
H9	1.573	3.112
H10	-1.573	3.112
H11	2.183	-0.567
H12	-2.183	-0.567
H13	1.343	-3.067
H14	-1.343	-3.067

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14
C1		1.3375	2.6787	2.6787	1.4501	1.4501	2.2656	2.2656	3.5240	3.5240	2.2454	2.2454	3.3098	3.3098
C2	1.3375		1.4211	1.4211	2.4906	2.4906	3.5582	3.5582	2.4024	2.4024	2.8696	2.8696	4.5646	4.5646
C3	2.6787	1.4211		1.3192	3.4970	3.9117	4.7422	4.9405	1.0697	2.3008	3.4730	4.2216	5.6626	5.9673
C4	2.6787	1.4211	1.3192		3.9117	3.4970	4.9405	4.7422	2.3008	1.0697	4.2216	3.4730	5.9673	5.6626
C5	1.4501	2.4906	3.4970	3.9117		2.3290	1.3538	2.2853	4.0384	4.8615	1.0738	3.3649	2.1683	3.3102
C6	1.4501	2.4906	3.9117	3.4970	2.3290		2.2853	1.3538	4.8615	4.0384	3.3649	1.0738	3.3102	2.1683
C7	2.2656	3.5582	4.7422	4.9405	1.3538	2.2853		1.4554	5.3661	5.7769	2.1784	3.3318	1.0734	2.2498
C8	2.2656	3.5582	4.9405	4.7422	2.2853	1.3538	1.4554		5.7769	5.3661	3.3318	2.1784	2.2498	1.0734
H9	3.5240	2.4024	1.0697	2.3008	4.0384	4.8615	5.3661	5.7769		3.1452	3.7287	5.2571	6.1829	6.8320
H10	3.5240	2.4024	2.3008	1.0697	4.8615	4.0384	5.7769	5.3661	3.1452		5.2571	3.7287	6.8320	6.1829
H11	2.2454	2.8696	3.4730	4.2216	1.0738	3.3649	2.1784	3.3318	3.7287	5.2571		4.3665	2.6377	4.3228
H12	2.2454	2.8696	4.2216	3.4730	3.3649	1.0738	3.3318	2.1784	5.2571	3.7287	4.3665		4.3228	2.6377
H13	3.3098	4.5646	5.6626	5.9673	2.1683	3.3102	1.0734	2.2498	6.1829	6.8320	2.6377	4.3228		2.6861
H14	3.3098	4.5646	5.9673	5.6626	3.3102	2.1683	2.2498	1.0734	6.8320	6.1829	4.3228	2.6377	2.6861

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	152.345	C1	C2	C4	152.345
C1	C5	C7	107.755	C1	C5	H11	124.998
C1	C6	C8	107.755	C1	C6	H12	124.998
C2	C1	C5	126.577	C2	C1	C6	126.577
C2	C3	C4	62.345	C2	C3	H9	149.059
C2	C4	C3	62.345	C2	C4	H10	149.059
C3	C2	C4	55.310	C3	C4	H10	148.596
C4	C3	H9	148.596	C5	C1	C6	106.845
C5	C7	C8	108.822	C5	C7	H13	126.198
C6	C8	C7	108.822	C6	C8	H14	126.198
C7	C5	H11	127.247	C7	C8	H14	124.980
C8	C6	H12	127.247	C8	C7	H13	124.980

All results from a given calculation for C₈H₆ (Calicene)

using model chemistry: CCSD=FULL/cc-pVTZ

States and conformations

	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
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All results from a given calculation for C8H6 (Calicene)

using model chemistry: CCSD=FULL/cc-pVTZ

States and conformations

All results from a given calculation for C₈H₆ (Calicene)