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	hartrees
Energy at 0K	-231.542192
Energy at 298.15K
HF Energy	-230.589525
Nuclear repulsion energy	208.689360

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.786	0.528
C2	0.000	-0.786	0.528
H3	0.000	1.354	1.458
H4	0.000	-1.354	1.458
C5	-1.301	0.671	-0.267
C6	1.301	0.671	-0.267
C7	1.301	-0.671	-0.267
C8	-1.301	-0.671	-0.267
H9	-1.941	1.420	-0.714
H10	1.941	1.420	-0.714
H11	1.941	-1.420	-0.714
H12	-1.941	-1.420	-0.714

	C1	C2	H3	H4	C5	C6	C7	C8	H9	H10	H11	H12
C1		1.5721	1.0891	2.3331	1.5291	1.5291	2.1087	2.1087	2.3903	2.3903	3.1901	3.1901
C2	1.5721		2.3331	1.0891	2.1087	2.1087	1.5291	1.5291	3.1901	3.1901	2.3903	2.3903
H3	1.0891	2.3331		2.7081	2.2657	2.2657	2.9607	2.9607	2.9137	2.9137	4.0222	4.0222
H4	2.3331	1.0891	2.7081		2.9607	2.9607	2.2657	2.2657	4.0222	4.0222	2.9137	2.9137
C5	1.5291	2.1087	2.2657	2.9607		2.6020	2.9273	1.3413	1.0821	3.3576	3.8835	2.2313
C6	1.5291	2.1087	2.2657	2.9607	2.6020		1.3413	2.9273	3.3576	1.0821	2.2313	3.8835
C7	2.1087	1.5291	2.9607	2.2657	2.9273	1.3413		2.6020	3.8835	2.2313	1.0821	3.3576
C8	2.1087	1.5291	2.9607	2.2657	1.3413	2.9273	2.6020		2.2313	3.8835	3.3576	1.0821
H9	2.3903	3.1901	2.9137	4.0222	1.0821	3.3576	3.8835	2.2313		3.8826	4.8099	2.8390
H10	2.3903	3.1901	2.9137	4.0222	3.3576	1.0821	2.2313	3.8835	3.8826		2.8390	4.8099
H11	3.1901	2.3903	4.0222	2.9137	3.8835	2.2313	1.0821	3.3576	4.8099	2.8390		3.8826
H12	3.1901	2.3903	4.0222	2.9137	2.2313	3.8835	3.3576	1.0821	2.8390	4.8099	3.8826

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	121.434	C1	C2	H7	85.672
C1	C2	H8	85.672	C1	C5	H8	94.328
C1	C5	H9	131.774	C1	C6	H7	94.328
C1	C6	H10	131.774	C2	C1	C3	121.434
C2	C1	C5	85.672	C2	C1	C6	85.672
C2	H7	C6	94.328	C2	H7	H11	131.774
C2	H8	C5	94.328	C2	H8	H12	131.774
C3	C1	C5	118.885	C3	C1	C6	118.885
C4	C2	H7	118.885	C4	C2	H8	118.885
C5	C1	C6	116.601	C5	H8	H12	133.795
C6	H7	H11	133.795	H7	C6	H10	133.795
H8	C5	H9	133.795

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

using model chemistry: CCSD/6-31G(2df,p)

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: CCSD/6-31G(2df,p)

States and conformations

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