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	hartrees
Energy at 0K	-231.627234
Energy at 298.15K
HF Energy	-230.581824
Nuclear repulsion energy	219.741951

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.881	0.780
C2	-0.763	-0.441	0.780
C3	0.763	-0.441	0.780
C4	0.000	0.881	-0.780
C5	0.763	-0.441	-0.780
C6	-0.763	-0.441	-0.780
H7	0.000	1.673	1.514
H8	-1.449	-0.837	1.514
H9	1.449	-0.837	1.514
H10	0.000	1.673	-1.514
H11	1.449	-0.837	-1.514
H12	-1.449	-0.837	-1.514

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.5268	1.5268	1.5593	2.1823	2.1823	1.0799	2.3644	2.3644	2.4267	3.2114	3.2114
C2	1.5268		1.5268	2.1823	2.1823	1.5593	2.3644	1.0799	2.3644	3.2114	3.2114	2.4267
C3	1.5268	1.5268		2.1823	1.5593	2.1823	2.3644	2.3644	1.0799	3.2114	2.4267	3.2114
C4	1.5593	2.1823	2.1823		1.5268	1.5268	2.4267	3.2114	3.2114	1.0799	2.3644	2.3644
C5	2.1823	2.1823	1.5593	1.5268		1.5268	3.2114	3.2114	2.4267	2.3644	1.0799	2.3644
C6	2.1823	1.5593	2.1823	1.5268	1.5268		3.2114	2.4267	3.2114	2.3644	2.3644	1.0799
H7	1.0799	2.3644	2.3644	2.4267	3.2114	3.2114		2.8977	2.8977	3.0285	4.1915	4.1915
H8	2.3644	1.0799	2.3644	3.2114	3.2114	2.4267	2.8977		2.8977	4.1915	4.1915	3.0285
H9	2.3644	2.3644	1.0799	3.2114	2.4267	3.2114	2.8977	2.8977		4.1915	3.0285	4.1915
H10	2.4267	3.2114	3.2114	1.0799	2.3644	2.3644	3.0285	4.1915	4.1915		2.8977	2.8977
H11	3.2114	3.2114	2.4267	2.3644	1.0799	2.3644	4.1915	4.1915	3.0285	2.8977		2.8977
H12	3.2114	2.4267	3.2114	2.3644	2.3644	1.0799	4.1915	3.0285	4.1915	2.8977	2.8977

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	60.000	C1	C2	C6	90.000
C1	C2	H8	129.404	C1	C3	C2	60.000
C1	C3	C5	90.000	C1	C3	H9	129.404
C1	C4	C5	90.000	C1	C4	C6	90.000
C1	C4	H10	132.863	C2	C1	C3	60.000
C2	C1	C4	90.000	C2	C1	H7	129.403
C2	C3	C5	90.000	C2	C3	H9	129.403
C2	C6	C4	90.000	C2	C6	C5	90.000
C2	C6	H12	132.863	C3	C1	C4	90.000
C3	C1	H7	129.403	C3	C2	C6	90.000
C3	C2	H8	129.403	C3	C5	C4	90.000
C3	C5	C6	90.000	C3	C5	H11	132.863
C4	C1	H7	132.863	C4	C5	C6	60.000
C4	C5	H11	129.404	C4	C6	H12	129.404
C5	C3	H9	132.863	C5	C4	C6	60.000
C5	C4	H10	129.403	C5	C6	H12	129.403
C6	C2	H8	132.863	C6	C4	C5	60.000
C6	C4	H10	129.403	C6	C5	H11	129.403

All results from a given calculation for C₆H₆ (Prismane)

using model chemistry: CCSD(T)/Def2TZVPP

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)/Def2TZVPP

States and conformations

All results from a given calculation for C₆H₆ (Prismane)