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	hartrees
Energy at 0K	-231.412490
Energy at 298.15K
HF Energy	-230.525363
Nuclear repulsion energy	218.422274

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.886	0.784
C2	-0.768	-0.443	0.784
C3	0.768	-0.443	0.784
C4	0.000	0.886	-0.784
C5	0.768	-0.443	-0.784
C6	-0.768	-0.443	-0.784
H7	0.000	1.687	1.523
H8	-1.461	-0.844	1.523
H9	1.461	-0.844	1.523
H10	0.000	1.687	-1.523
H11	1.461	-0.844	-1.523
H12	-1.461	-0.844	-1.523

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.5354	1.5354	1.5672	2.1940	2.1940	1.0902	2.3825	2.3825	2.4419	3.2327	3.2327
C2	1.5354		1.5354	2.1940	2.1940	1.5672	2.3825	1.0902	2.3825	3.2327	3.2327	2.4419
C3	1.5354	1.5354		2.1940	1.5672	2.1940	2.3825	2.3825	1.0902	3.2327	2.4419	3.2327
C4	1.5672	2.1940	2.1940		1.5354	1.5354	2.4419	3.2327	3.2327	1.0902	2.3825	2.3825
C5	2.1940	2.1940	1.5672	1.5354		1.5354	3.2327	3.2327	2.4419	2.3825	1.0902	2.3825
C6	2.1940	1.5672	2.1940	1.5354	1.5354		3.2327	2.4419	3.2327	2.3825	2.3825	1.0902
H7	1.0902	2.3825	2.3825	2.4419	3.2327	3.2327		2.9228	2.9228	3.0463	4.2217	4.2217
H8	2.3825	1.0902	2.3825	3.2327	3.2327	2.4419	2.9228		2.9228	4.2217	4.2217	3.0463
H9	2.3825	2.3825	1.0902	3.2327	2.4419	3.2327	2.9228	2.9228		4.2217	3.0463	4.2217
H10	2.4419	3.2327	3.2327	1.0902	2.3825	2.3825	3.0463	4.2217	4.2217		2.9228	2.9228
H11	3.2327	3.2327	2.4419	2.3825	1.0902	2.3825	4.2217	4.2217	3.0463	2.9228		2.9228
H12	3.2327	2.4419	3.2327	2.3825	2.3825	1.0902	4.2217	3.0463	4.2217	2.9228	2.9228

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	60.000	C1	C2	C6	90.000
C1	C2	H8	129.517	C1	C3	C2	60.000
C1	C3	C5	90.000	C1	C3	H9	129.517
C1	C4	C5	90.000	C1	C4	C6	90.000
C1	C4	H10	132.714	C2	C1	C3	60.000
C2	C1	C4	90.000	C2	C1	H7	129.518
C2	C3	C5	90.000	C2	C3	H9	129.518
C2	C6	C4	90.000	C2	C6	C5	90.000
C2	C6	H12	132.714	C3	C1	C4	90.000
C3	C1	H7	129.518	C3	C2	C6	90.000
C3	C2	H8	129.518	C3	C5	C4	90.000
C3	C5	C6	90.000	C3	C5	H11	132.714
C4	C1	H7	132.714	C4	C5	C6	60.000
C4	C5	H11	129.517	C4	C6	H12	129.517
C5	C3	H9	132.714	C5	C4	C6	60.000
C5	C4	H10	129.518	C5	C6	H12	129.518
C6	C2	H8	132.714	C6	C4	C5	60.000
C6	C4	H10	129.518	C6	C5	H11	129.518

All results from a given calculation for C₆H₆ (Prismane)

using model chemistry: CCSD=FULL/aug-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: CCSD=FULL/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₆H₆ (Prismane)