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	hartrees
Energy at 0K	-231.617638
Energy at 298.15K
HF Energy	-230.642343
Nuclear repulsion energy	209.055560

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.788	0.527
C2	0.000	-0.788	0.527
H3	0.000	1.347	1.460
H4	0.000	-1.347	1.460
C5	-1.293	0.673	-0.266
C6	1.293	0.673	-0.266
C7	1.293	-0.673	-0.266
C8	-1.293	-0.673	-0.266
H9	-1.933	1.419	-0.718
H10	1.933	1.419	-0.718
H11	1.933	-1.419	-0.718
H12	-1.933	-1.419	-0.718

	C1	C2	H3	H4	C5	C6	C7	C8	H9	H10	H11	H12
C1		1.5766	1.0874	2.3304	1.5211	1.5211	2.1065	2.1065	2.3844	2.3844	3.1876	3.1876
C2	1.5766		2.3304	1.0874	2.1065	2.1065	1.5211	1.5211	3.1876	3.1876	2.3844	2.3844
H3	1.0874	2.3304		2.6948	2.2592	2.2592	2.9552	2.9552	2.9131	2.9131	4.0169	4.0169
H4	2.3304	1.0874	2.6948		2.9552	2.9552	2.2592	2.2592	4.0169	4.0169	2.9131	2.9131
C5	1.5211	2.1065	2.2592	2.9552		2.5861	2.9158	1.3469	1.0819	3.3417	3.8717	2.2347
C6	1.5211	2.1065	2.2592	2.9552	2.5861		1.3469	2.9158	3.3417	1.0819	2.2347	3.8717
C7	2.1065	1.5211	2.9552	2.2592	2.9158	1.3469		2.5861	3.8717	2.2347	1.0819	3.3417
C8	2.1065	1.5211	2.9552	2.2592	1.3469	2.9158	2.5861		2.2347	3.8717	3.3417	1.0819
H9	2.3844	3.1876	2.9131	4.0169	1.0819	3.3417	3.8717	2.2347		3.8655	4.7958	2.8386
H10	2.3844	3.1876	2.9131	4.0169	3.3417	1.0819	2.2347	3.8717	3.8655		2.8386	4.7958
H11	3.1876	2.3844	4.0169	2.9131	3.8717	2.2347	1.0819	3.3417	4.7958	2.8386		3.8655
H12	3.1876	2.3844	4.0169	2.9131	2.2347	3.8717	3.3417	1.0819	2.8386	4.7958	3.8655

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	120.942	C1	C2	H7	85.670
C1	C2	H8	85.670	C1	C5	H8	94.330
C1	C5	H9	131.969	C1	C6	H7	94.330
C1	C6	H10	131.969	C2	C1	C3	120.942
C2	C1	C5	85.670	C2	C1	C6	85.670
C2	H7	C6	94.330	C2	H7	H11	131.969
C2	H8	C5	94.330	C2	H8	H12	131.969
C3	C1	C5	119.072	C3	C1	C6	119.072
C4	C2	H7	119.072	C4	C2	H8	119.072
C5	C1	C6	116.433	C5	H8	H12	133.581
C6	H7	H11	133.581	H7	C6	H10	133.581
H8	C5	H9	133.581

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

using model chemistry: MP2/daug-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: MP2/daug-cc-pVTZ

States and conformations

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