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	hartrees
Energy at 0K	-231.720038
Energy at 298.15K
HF Energy	-230.576638
Nuclear repulsion energy	220.669849

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.878	0.777
C2	-0.760	-0.439	0.777
C3	0.760	-0.439	0.777
C4	0.000	0.878	-0.777
C5	0.760	-0.439	-0.777
C6	-0.760	-0.439	-0.777
H7	0.000	1.667	1.507
H8	-1.444	-0.833	1.507
H9	1.444	-0.833	1.507
H10	0.000	1.667	-1.507
H11	1.444	-0.833	-1.507
H12	-1.444	-0.833	-1.507

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.5202	1.5202	1.5531	2.1733	2.1733	1.0750	2.3547	2.3547	2.4156	3.1975	3.1975
C2	1.5202		1.5202	2.1733	2.1733	1.5531	2.3547	1.0750	2.3547	3.1975	3.1975	2.4156
C3	1.5202	1.5202		2.1733	1.5531	2.1733	2.3547	2.3547	1.0750	3.1975	2.4156	3.1975
C4	1.5531	2.1733	2.1733		1.5202	1.5202	2.4156	3.1975	3.1975	1.0750	2.3547	2.3547
C5	2.1733	2.1733	1.5531	1.5202		1.5202	3.1975	3.1975	2.4156	2.3547	1.0750	2.3547
C6	2.1733	1.5531	2.1733	1.5202	1.5202		3.1975	2.4156	3.1975	2.3547	2.3547	1.0750
H7	1.0750	2.3547	2.3547	2.4156	3.1975	3.1975		2.8871	2.8871	3.0130	4.1730	4.1730
H8	2.3547	1.0750	2.3547	3.1975	3.1975	2.4156	2.8871		2.8871	4.1730	4.1730	3.0130
H9	2.3547	2.3547	1.0750	3.1975	2.4156	3.1975	2.8871	2.8871		4.1730	3.0130	4.1730
H10	2.4156	3.1975	3.1975	1.0750	2.3547	2.3547	3.0130	4.1730	4.1730		2.8871	2.8871
H11	3.1975	3.1975	2.4156	2.3547	1.0750	2.3547	4.1730	4.1730	3.0130	2.8871		2.8871
H12	3.1975	2.4156	3.1975	2.3547	2.3547	1.0750	4.1730	3.0130	4.1730	2.8871	2.8871

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	60.000	C1	C2	C6	90.000
C1	C2	H8	129.476	C1	C3	C2	60.000
C1	C3	C5	90.000	C1	C3	H9	129.476
C1	C4	C5	90.000	C1	C4	C6	90.000
C1	C4	H10	132.768	C2	C1	C3	60.000
C2	C1	C4	90.000	C2	C1	H7	129.476
C2	C3	C5	90.000	C2	C3	H9	129.476
C2	C6	C4	90.000	C2	C6	C5	90.000
C2	C6	H12	132.768	C3	C1	C4	90.000
C3	C1	H7	129.476	C3	C2	C6	90.000
C3	C2	H8	129.476	C3	C5	C4	90.000
C3	C5	C6	90.000	C3	C5	H11	132.768
C4	C1	H7	132.768	C4	C5	C6	60.000
C4	C5	H11	129.476	C4	C6	H12	129.476
C5	C3	H9	132.768	C5	C4	C6	60.000
C5	C4	H10	129.476	C5	C6	H12	129.476
C6	C2	H8	132.768	C6	C4	C5	60.000
C6	C4	H10	129.476	C6	C5	H11	129.476

All results from a given calculation for C₆H₆ (Prismane)

using model chemistry: CCSD(T)=FULL/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 (Prismane)

using model chemistry: CCSD(T)=FULL/cc-pVTZ

States and conformations

All results from a given calculation for C₆H₆ (Prismane)