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	hartrees
Energy at 0K	-231.725504
Energy at 298.15K
HF Energy	-230.641962
Nuclear repulsion energy	209.850486

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.783	0.526
C2	0.000	-0.783	0.526
H3	0.000	1.347	1.449
H4	0.000	-1.347	1.449
C5	-1.293	0.668	-0.266
C6	1.293	0.668	-0.266
C7	1.293	-0.668	-0.266
C8	-1.293	-0.668	-0.266
H9	-1.931	1.410	-0.711
H10	1.931	1.410	-0.711
H11	1.931	-1.410	-0.711
H12	-1.931	-1.410	-0.711

	C1	C2	H3	H4	C5	C6	C7	C8	H9	H10	H11	H12
C1		1.5652	1.0818	2.3211	1.5202	1.5202	2.0979	2.0979	2.3774	2.3774	3.1725	3.1725
C2	1.5652		2.3211	1.0818	2.0979	2.0979	1.5202	1.5202	3.1725	3.1725	2.3774	2.3774
H3	1.0818	2.3211		2.6944	2.2524	2.2524	2.9446	2.9446	2.8981	2.8981	3.9993	3.9993
H4	2.3211	1.0818	2.6944		2.9446	2.9446	2.2524	2.2524	3.9993	3.9993	2.8981	2.8981
C5	1.5202	2.0979	2.2524	2.9446		2.5851	2.9095	1.3352	1.0753	3.3374	3.8604	2.2181
C6	1.5202	2.0979	2.2524	2.9446	2.5851		1.3352	2.9095	3.3374	1.0753	2.2181	3.8604
C7	2.0979	1.5202	2.9446	2.2524	2.9095	1.3352		2.5851	3.8604	2.2181	1.0753	3.3374
C8	2.0979	1.5202	2.9446	2.2524	1.3352	2.9095	2.5851		2.2181	3.8604	3.3374	1.0753
H9	2.3774	3.1725	2.8981	3.9993	1.0753	3.3374	3.8604	2.2181		3.8615	4.7810	2.8190
H10	2.3774	3.1725	2.8981	3.9993	3.3374	1.0753	2.2181	3.8604	3.8615		2.8190	4.7810
H11	3.1725	2.3774	3.9993	2.8981	3.8604	2.2181	1.0753	3.3374	4.7810	2.8190		3.8615
H12	3.1725	2.3774	3.9993	2.8981	2.2181	3.8604	3.3374	1.0753	2.8190	4.7810	3.8615

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	121.460	C1	C2	H7	85.662
C1	C2	H8	85.662	C1	C5	H8	94.338
C1	C5	H9	131.934	C1	C6	H7	94.338
C1	C6	H10	131.934	C2	C1	C3	121.460
C2	C1	C5	85.662	C2	C1	C6	85.662
C2	H7	C6	94.338	C2	H7	H11	131.934
C2	H8	C5	94.338	C2	H8	H12	131.934
C3	C1	C5	118.939	C3	C1	C6	118.939
C4	C2	H7	118.939	C4	C2	H8	118.939
C5	C1	C6	116.470	C5	H8	H12	133.628
C6	H7	H11	133.628	H7	C6	H10	133.628
H8	C5	H9	133.628

All results from a given calculation for C₆H₆ (Dewar Benzene)

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 C6H6 (Dewar Benzene)

using model chemistry: CCSD=FULL/cc-pVTZ

States and conformations

All results from a given calculation for C₆H₆ (Dewar Benzene)