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	hartrees
Energy at 0K	-231.617207
Energy at 298.15K
HF Energy	-230.724154
Nuclear repulsion energy	200.968706

Atom	x (Å)	y (Å)
C1	0.000	1.413
C2	1.223	0.706
C3	1.223	-0.706
C4	0.000	-1.413
C5	-1.223	-0.706
C6	-1.223	0.706
H7	0.000	2.509
H8	2.173	1.255
H9	2.173	-1.255
H10	0.000	-2.509
H11	-2.173	-1.255
H12	-2.173	1.255

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.4126	2.4467	2.8252	2.4467	1.4126	1.0967	2.1789	3.4405	3.9219	3.4405	2.1789
C2	1.4126		1.4126	2.4467	2.8252	2.4467	2.1789	1.0967	2.1789	3.4405	3.9219	3.4405
C3	2.4467	1.4126		1.4126	2.4467	2.8252	3.4405	2.1789	1.0967	2.1789	3.4405	3.9219
C4	2.8252	2.4467	1.4126		1.4126	2.4467	3.9219	3.4405	2.1789	1.0967	2.1789	3.4405
C5	2.4467	2.8252	2.4467	1.4126		1.4126	3.4405	3.9219	3.4405	2.1789	1.0967	2.1789
C6	1.4126	2.4467	2.8252	2.4467	1.4126		2.1789	3.4405	3.9219	3.4405	2.1789	1.0967
H7	1.0967	2.1789	3.4405	3.9219	3.4405	2.1789		2.5093	4.3463	5.0187	4.3463	2.5093
H8	2.1789	1.0967	2.1789	3.4405	3.9219	3.4405	2.5093		2.5093	4.3463	5.0187	4.3463
H9	3.4405	2.1789	1.0967	2.1789	3.4405	3.9219	4.3463	2.5093		2.5093	4.3463	5.0187
H10	3.9219	3.4405	2.1789	1.0967	2.1789	3.4405	5.0187	4.3463	2.5093		2.5093	4.3463
H11	3.4405	3.9219	3.4405	2.1789	1.0967	2.1789	4.3463	5.0187	4.3463	2.5093		2.5093
H12	2.1789	3.4405	3.9219	3.4405	2.1789	1.0967	2.5093	4.3463	5.0187	4.3463	2.5093

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.000	C1	C2	H8	120.000
C1	C6	C5	120.000	C1	C6	H12	120.000
C2	C1	C6	120.000	C2	C1	H7	120.000
C2	C3	C4	120.000	C2	C3	H9	120.000
C3	C2	H8	120.000	C3	C4	C5	120.000
C3	C4	H10	120.000	C4	C3	H9	120.000
C4	C5	C6	120.000	C4	C5	H11	120.000
C5	C4	H10	120.000	C5	C6	H12	120.000
C6	C1	H7	120.000	C6	C5	H11	120.000

All results from a given calculation for C₆H₆ (Benzene)

using model chemistry: CCSD(T)/aug-cc-pVDZ

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 (Benzene)

using model chemistry: CCSD(T)/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₆H₆ (Benzene)