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	hartrees
Energy at 0K	-231.637638
Energy at 298.15K
HF Energy	-230.576581
Nuclear repulsion energy	219.548727

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.882	0.780
C2	-0.764	-0.441	0.780
C3	0.764	-0.441	0.780
C4	0.000	0.882	-0.780
C5	0.764	-0.441	-0.780
C6	-0.764	-0.441	-0.780
H7	0.000	1.674	1.516
H8	-1.450	-0.837	1.516
H9	1.450	-0.837	1.516
H10	0.000	1.674	-1.516
H11	1.450	-0.837	-1.516
H12	-1.450	-0.837	-1.516

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.5282	1.5282	1.5606	2.1842	2.1842	1.0807	2.3664	2.3664	2.4287	3.2141	3.2141
C2	1.5282		1.5282	2.1842	2.1842	1.5606	2.3664	1.0807	2.3664	3.2141	3.2141	2.4287
C3	1.5282	1.5282		2.1842	1.5606	2.1842	2.3664	2.3664	1.0807	3.2141	2.4287	3.2141
C4	1.5606	2.1842	2.1842		1.5282	1.5282	2.4287	3.2141	3.2141	1.0807	2.3664	2.3664
C5	2.1842	2.1842	1.5606	1.5282		1.5282	3.2141	3.2141	2.4287	2.3664	1.0807	2.3664
C6	2.1842	1.5606	2.1842	1.5282	1.5282		3.2141	2.4287	3.2141	2.3664	2.3664	1.0807
H7	1.0807	2.3664	2.3664	2.4287	3.2141	3.2141		2.9000	2.9000	3.0313	4.1951	4.1951
H8	2.3664	1.0807	2.3664	3.2141	3.2141	2.4287	2.9000		2.9000	4.1951	4.1951	3.0313
H9	2.3664	2.3664	1.0807	3.2141	2.4287	3.2141	2.9000	2.9000		4.1951	3.0313	4.1951
H10	2.4287	3.2141	3.2141	1.0807	2.3664	2.3664	3.0313	4.1951	4.1951		2.9000	2.9000
H11	3.2141	3.2141	2.4287	2.3664	1.0807	2.3664	4.1951	4.1951	3.0313	2.9000		2.9000
H12	3.2141	2.4287	3.2141	2.3664	2.3664	1.0807	4.1951	3.0313	4.1951	2.9000	2.9000

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	60.000	C1	C2	C6	90.000
C1	C2	H8	129.394	C1	C3	C2	60.000
C1	C3	C5	90.000	C1	C3	H9	129.394
C1	C4	C5	90.000	C1	C4	C6	90.000
C1	C4	H10	132.876	C2	C1	C3	60.000
C2	C1	C4	90.000	C2	C1	H7	129.394
C2	C3	C5	90.000	C2	C3	H9	129.394
C2	C6	C4	90.000	C2	C6	C5	90.000
C2	C6	H12	132.876	C3	C1	C4	90.000
C3	C1	H7	129.394	C3	C2	C6	90.000
C3	C2	H8	129.394	C3	C5	C4	90.000
C3	C5	C6	90.000	C3	C5	H11	132.876
C4	C1	H7	132.876	C4	C5	C6	60.000
C4	C5	H11	129.394	C4	C6	H12	129.394
C5	C3	H9	132.876	C5	C4	C6	60.000
C5	C4	H10	129.394	C5	C6	H12	129.394
C6	C2	H8	132.876	C6	C4	C5	60.000
C6	C4	H10	129.394	C6	C5	H11	129.394

All results from a given calculation for C₆H₆ (Prismane)

using model chemistry: QCISD(T)/aug-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: QCISD(T)/aug-cc-pVTZ

States and conformations

All results from a given calculation for C₆H₆ (Prismane)