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	hartrees
Energy at 0K	-231.437830
Energy at 298.15K
HF Energy	-230.524261
Nuclear repulsion energy	217.433527

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.891	0.787
C2	-0.772	-0.446	0.787
C3	0.772	-0.446	0.787
C4	0.000	0.891	-0.787
C5	0.772	-0.446	-0.787
C6	-0.772	-0.446	-0.787
H7	0.000	1.693	1.529
H8	-1.467	-0.847	1.529
H9	1.467	-0.847	1.529
H10	0.000	1.693	-1.529
H11	1.467	-0.847	-1.529
H12	-1.467	-0.847	-1.529

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.5437	1.5437	1.5737	2.2045	2.2045	1.0928	2.3921	2.3921	2.4508	3.2457	3.2457
C2	1.5437		1.5437	2.2045	2.2045	1.5737	2.3921	1.0928	2.3921	3.2457	3.2457	2.4508
C3	1.5437	1.5437		2.2045	1.5737	2.2045	2.3921	2.3921	1.0928	3.2457	2.4508	3.2457
C4	1.5737	2.2045	2.2045		1.5437	1.5437	2.4508	3.2457	3.2457	1.0928	2.3921	2.3921
C5	2.2045	2.2045	1.5737	1.5437		1.5437	3.2457	3.2457	2.4508	2.3921	1.0928	2.3921
C6	2.2045	1.5737	2.2045	1.5437	1.5437		3.2457	2.4508	3.2457	2.3921	2.3921	1.0928
H7	1.0928	2.3921	2.3921	2.4508	3.2457	3.2457		2.9331	2.9331	3.0580	4.2372	4.2372
H8	2.3921	1.0928	2.3921	3.2457	3.2457	2.4508	2.9331		2.9331	4.2372	4.2372	3.0580
H9	2.3921	2.3921	1.0928	3.2457	2.4508	3.2457	2.9331	2.9331		4.2372	3.0580	4.2372
H10	2.4508	3.2457	3.2457	1.0928	2.3921	2.3921	3.0580	4.2372	4.2372		2.9331	2.9331
H11	3.2457	3.2457	2.4508	2.3921	1.0928	2.3921	4.2372	4.2372	3.0580	2.9331		2.9331
H12	3.2457	2.4508	3.2457	2.3921	2.3921	1.0928	4.2372	3.0580	4.2372	2.9331	2.9331

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	60.000	C1	C2	C6	90.000
C1	C2	H8	129.471	C1	C3	C2	60.000
C1	C3	C5	90.000	C1	C3	H9	129.471
C1	C4	C5	90.000	C1	C4	C6	90.000
C1	C4	H10	132.775	C2	C1	C3	60.000
C2	C1	C4	90.000	C2	C1	H7	129.471
C2	C3	C5	90.000	C2	C3	H9	129.471
C2	C6	C4	90.000	C2	C6	C5	90.000
C2	C6	H12	132.775	C3	C1	C4	90.000
C3	C1	H7	129.471	C3	C2	C6	90.000
C3	C2	H8	129.471	C3	C5	C4	90.000
C3	C5	C6	90.000	C3	C5	H11	132.775
C4	C1	H7	132.775	C4	C5	C6	60.000
C4	C5	H11	129.471	C4	C6	H12	129.471
C5	C3	H9	132.775	C5	C4	C6	60.000
C5	C4	H10	129.471	C5	C6	H12	129.471
C6	C2	H8	132.775	C6	C4	C5	60.000
C6	C4	H10	129.471	C6	C5	H11	129.471

All results from a given calculation for C₆H₆ (Prismane)

using model chemistry: QCISD(T)/daug-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 (Prismane)

using model chemistry: QCISD(T)/daug-cc-pVDZ

States and conformations

All results from a given calculation for C₆H₆ (Prismane)