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	hartrees
Energy at 0K	-231.755345
Energy at 298.15K
HF Energy	-230.577841
Nuclear repulsion energy	220.497110

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	1.669	1.508
H8	-1.446	-0.835	1.508
H9	1.446	-0.835	1.508
H10	0.000	1.669	-1.508
H11	1.446	-0.835	-1.508
H12	-1.446	-0.835	-1.508

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.5209	1.5209	1.5543	2.1746	2.1746	1.0772	2.3576	2.3576	2.4182	3.2009	3.2009
C2	1.5209		1.5209	2.1746	2.1746	1.5543	2.3576	1.0772	2.3576	3.2009	3.2009	2.4182
C3	1.5209	1.5209		2.1746	1.5543	2.1746	2.3576	2.3576	1.0772	3.2009	2.4182	3.2009
C4	1.5543	2.1746	2.1746		1.5209	1.5209	2.4182	3.2009	3.2009	1.0772	2.3576	2.3576
C5	2.1746	2.1746	1.5543	1.5209		1.5209	3.2009	3.2009	2.4182	2.3576	1.0772	2.3576
C6	2.1746	1.5543	2.1746	1.5209	1.5209		3.2009	2.4182	3.2009	2.3576	2.3576	1.0772
H7	1.0772	2.3576	2.3576	2.4182	3.2009	3.2009		2.8916	2.8916	3.0158	4.1781	4.1781
H8	2.3576	1.0772	2.3576	3.2009	3.2009	2.4182	2.8916		2.8916	4.1781	4.1781	3.0158
H9	2.3576	2.3576	1.0772	3.2009	2.4182	3.2009	2.8916	2.8916		4.1781	3.0158	4.1781
H10	2.4182	3.2009	3.2009	1.0772	2.3576	2.3576	3.0158	4.1781	4.1781		2.8916	2.8916
H11	3.2009	3.2009	2.4182	2.3576	1.0772	2.3576	4.1781	4.1781	3.0158	2.8916		2.8916
H12	3.2009	2.4182	3.2009	2.3576	2.3576	1.0772	4.1781	3.0158	4.1781	2.8916	2.8916

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	60.000	C1	C2	C6	90.000
C1	C2	H8	129.514	C1	C3	C2	60.000
C1	C3	C5	90.000	C1	C3	H9	129.514
C1	C4	C5	90.000	C1	C4	C6	90.000
C1	C4	H10	132.718	C2	C1	C3	60.000
C2	C1	C4	90.000	C2	C1	H7	129.514
C2	C3	C5	90.000	C2	C3	H9	129.514
C2	C6	C4	90.000	C2	C6	C5	90.000
C2	C6	H12	132.718	C3	C1	C4	90.000
C3	C1	H7	129.514	C3	C2	C6	90.000
C3	C2	H8	129.514	C3	C5	C4	90.000
C3	C5	C6	90.000	C3	C5	H11	132.718
C4	C1	H7	132.718	C4	C5	C6	60.000
C4	C5	H11	129.514	C4	C6	H12	129.514
C5	C3	H9	132.718	C5	C4	C6	60.000
C5	C4	H10	129.514	C5	C6	H12	129.514
C6	C2	H8	132.718	C6	C4	C5	60.000
C6	C4	H10	129.514	C6	C5	H11	129.514

All results from a given calculation for C₆H₆ (Prismane)

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

States and conformations

All results from a given calculation for C₆H₆ (Prismane)