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	hartrees
Energy at 0K	-231.631554
Energy at 298.15K
HF Energy	-230.641198
Nuclear repulsion energy	208.889343

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.786	0.527
C2	0.000	-0.786	0.527
H3	0.000	1.351	1.455
H4	0.000	-1.351	1.455
C5	-1.300	0.670	-0.266
C6	1.300	0.670	-0.266
C7	1.300	-0.670	-0.266
C8	-1.300	-0.670	-0.266
H9	-1.943	1.415	-0.712
H10	1.943	1.415	-0.712
H11	1.943	-1.415	-0.712
H12	-1.943	-1.415	-0.712

	C1	C2	H3	H4	C5	C6	C7	C8	H9	H10	H11	H12
C1		1.5727	1.0865	2.3301	1.5271	1.5271	2.1072	2.1072	2.3885	2.3885	3.1871	3.1871
C2	1.5727		2.3301	1.0865	2.1072	2.1072	1.5271	1.5271	3.1871	3.1871	2.3885	2.3885
H3	1.0865	2.3301		2.7016	2.2617	2.2617	2.9558	2.9558	2.9114	2.9114	4.0155	4.0155
H4	2.3301	1.0865	2.7016		2.9558	2.9558	2.2617	2.2617	4.0155	4.0155	2.9114	2.9114
C5	1.5271	2.1072	2.2617	2.9558		2.6001	2.9253	1.3404	1.0806	3.3570	3.8813	2.2276
C6	1.5271	2.1072	2.2617	2.9558	2.6001		1.3404	2.9253	3.3570	1.0806	2.2276	3.8813
C7	2.1072	1.5271	2.9558	2.2617	2.9253	1.3404		2.6001	3.8813	2.2276	1.0806	3.3570
C8	2.1072	1.5271	2.9558	2.2617	1.3404	2.9253	2.6001		2.2276	3.8813	3.3570	1.0806
H9	2.3885	3.1871	2.9114	4.0155	1.0806	3.3570	3.8813	2.2276		3.8852	4.8072	2.8310
H10	2.3885	3.1871	2.9114	4.0155	3.3570	1.0806	2.2276	3.8813	3.8852		2.8310	4.8072
H11	3.1871	2.3885	4.0155	2.9114	3.8813	2.2276	1.0806	3.3570	4.8072	2.8310		3.8852
H12	3.1871	2.3885	4.0155	2.9114	2.2276	3.8813	3.3570	1.0806	2.8310	4.8072	3.8852

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	121.301	C1	C2	H7	85.639
C1	C2	H8	85.639	C1	C5	H8	94.361
C1	C5	H9	131.934	C1	C6	H7	94.361
C1	C6	H10	131.934	C2	C1	C3	121.301
C2	C1	C5	85.639	C2	C1	C6	85.639
C2	H7	C6	94.361	C2	H7	H11	131.934
C2	H8	C5	94.361	C2	H8	H12	131.934
C3	C1	C5	118.885	C3	C1	C6	118.885
C4	C2	H7	118.885	C4	C2	H8	118.885
C5	C1	C6	116.712	C5	H8	H12	133.605
C6	H7	H11	133.605	H7	C6	H10	133.605
H8	C5	H9	133.605

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

using model chemistry: QCISD/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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All results from a given calculation for C6H6 (Dewar Benzene)

using model chemistry: QCISD/cc-pVTZ

States and conformations

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