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	hartrees
Energy at 0K	-230.817484
Energy at 298.15K
HF Energy	-230.064150
Nuclear repulsion energy	194.471782

Atom	y (Å)	z (Å)
C1	0.000	1.401
C2	1.225	0.768
C3	-1.225	0.768
C4	1.211	-0.631
C5	-1.211	-0.631
C6	0.000	-1.322
H7	2.162	1.322
H8	-2.162	1.322
H9	2.153	-1.179
H10	-2.153	-1.179
H11	0.000	-2.411

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11
C1		1.3788	1.3788	2.3658	2.3658	2.7233	2.1630	2.1630	3.3608	3.3608	3.8121
C2	1.3788		2.4493	1.3988	2.8090	2.4222	1.0883	3.4312	2.1572	3.8986	3.4064
C3	1.3788	2.4493		2.8090	1.3988	2.4222	3.4312	1.0883	3.8986	2.1572	3.4064
C4	2.3658	1.3988	2.8090		2.4227	1.3947	2.1714	3.8973	1.0896	3.4086	2.1530
C5	2.3658	2.8090	1.3988	2.4227		1.3947	3.8973	2.1714	3.4086	1.0896	2.1530
C6	2.7233	2.4222	2.4222	1.3947	1.3947		3.4149	3.4149	2.1575	2.1575	1.0888
H7	2.1630	1.0883	3.4312	2.1714	3.8973	3.4149		4.3231	2.5011	4.9869	4.3131
H8	2.1630	3.4312	1.0883	3.8973	2.1714	3.4149	4.3231		4.9869	2.5011	4.3131
H9	3.3608	2.1572	3.8986	1.0896	3.4086	2.1575	2.5011	4.9869		4.3056	2.4800
H10	3.3608	3.8986	2.1572	3.4086	1.0896	2.1575	4.9869	2.5011	4.3056		2.4800
H11	3.8121	3.4064	3.4064	2.1530	2.1530	1.0888	4.3131	4.3131	2.4800	2.4800

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	116.808	C1	C2	H7	122.062
C1	C3	C5	116.808	C1	C3	H8	122.062
C2	C1	C3	125.296	C2	C4	C6	120.251
C2	C4	H9	119.687	C3	C5	C6	120.251
C3	C5	H10	119.687	C4	C2	H7	121.130
C4	C6	C5	120.585	C4	C6	H11	119.707
C5	C3	H8	121.130	C5	C6	H11	119.707
C6	C4	H9	120.062	C6	C5	H10	120.062

All results from a given calculation for C₆H₅ (phenyl)

using model chemistry: QCISD/6-31G*

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 C6H5 (phenyl)

using model chemistry: QCISD/6-31G*

States and conformations

All results from a given calculation for C₆H₅ (phenyl)