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	hartrees
Energy at 0K	-231.754729
Energy at 298.15K
HF Energy	-230.577869
Nuclear repulsion energy	220.524421

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		1.5207	1.5207	1.5542	2.1744	2.1744	1.0771	2.3573	2.3573	2.4180	3.2005	3.2005
C2	1.5207		1.5207	2.1744	2.1744	1.5542	2.3573	1.0771	2.3573	3.2005	3.2005	2.4180
C3	1.5207	1.5207		2.1744	1.5542	2.1744	2.3573	2.3573	1.0771	3.2005	2.4180	3.2005
C4	1.5542	2.1744	2.1744		1.5207	1.5207	2.4180	3.2005	3.2005	1.0771	2.3573	2.3573
C5	2.1744	2.1744	1.5542	1.5207		1.5207	3.2005	3.2005	2.4180	2.3573	1.0771	2.3573
C6	2.1744	1.5542	2.1744	1.5207	1.5207		3.2005	2.4180	3.2005	2.3573	2.3573	1.0771
H7	1.0771	2.3573	2.3573	2.4180	3.2005	3.2005		2.8913	2.8913	3.0156	4.1777	4.1777
H8	2.3573	1.0771	2.3573	3.2005	3.2005	2.4180	2.8913		2.8913	4.1777	4.1777	3.0156
H9	2.3573	2.3573	1.0771	3.2005	2.4180	3.2005	2.8913	2.8913		4.1777	3.0156	4.1777
H10	2.4180	3.2005	3.2005	1.0771	2.3573	2.3573	3.0156	4.1777	4.1777		2.8913	2.8913
H11	3.2005	3.2005	2.4180	2.3573	1.0771	2.3573	4.1777	4.1777	3.0156	2.8913		2.8913
H12	3.2005	2.4180	3.2005	2.3573	2.3573	1.0771	4.1777	3.0156	4.1777	2.8913	2.8913

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	60.000	C1	C2	C6	90.000
C1	C2	H8	129.513	C1	C3	C2	60.000
C1	C3	C5	90.000	C1	C3	H9	129.513
C1	C4	C5	90.000	C1	C4	C6	90.000
C1	C4	H10	132.720	C2	C1	C3	60.000
C2	C1	C4	90.000	C2	C1	H7	129.513
C2	C3	C5	90.000	C2	C3	H9	129.513
C2	C6	C4	90.000	C2	C6	C5	90.000
C2	C6	H12	132.720	C3	C1	C4	90.000
C3	C1	H7	129.513	C3	C2	C6	90.000
C3	C2	H8	129.513	C3	C5	C4	90.000
C3	C5	C6	90.000	C3	C5	H11	132.720
C4	C1	H7	132.720	C4	C5	C6	60.000
C4	C5	H11	129.513	C4	C6	H12	129.513
C5	C3	H9	132.720	C5	C4	C6	60.000
C5	C4	H10	129.513	C5	C6	H12	129.513
C6	C2	H8	132.720	C6	C4	C5	60.000
C6	C4	H10	129.513	C6	C5	H11	129.513

All results from a given calculation for C₆H₆ (Prismane)

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

States and conformations

All results from a given calculation for C₆H₆ (Prismane)