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	hartrees
Energy at 0K	-231.579728
Energy at 298.15K
HF Energy	-230.577832
Nuclear repulsion energy	220.491151

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.878	0.778
C2	-0.760	-0.439	0.778
C3	0.760	-0.439	0.778
C4	0.000	0.878	-0.778
C5	0.760	-0.439	-0.778
C6	-0.760	-0.439	-0.778
H7	0.000	1.669	1.510
H8	-1.445	-0.834	1.510
H9	1.445	-0.834	1.510
H10	0.000	1.669	-1.510
H11	1.445	-0.834	-1.510
H12	-1.445	-0.834	-1.510

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.5201	1.5201	1.5552	2.1747	2.1747	1.0780	2.3569	2.3569	2.4206	3.2019	3.2019
C2	1.5201		1.5201	2.1747	2.1747	1.5552	2.3569	1.0780	2.3569	3.2019	3.2019	2.4206
C3	1.5201	1.5201		2.1747	1.5552	2.1747	2.3569	2.3569	1.0780	3.2019	2.4206	3.2019
C4	1.5552	2.1747	2.1747		1.5201	1.5201	2.4206	3.2019	3.2019	1.0780	2.3569	2.3569
C5	2.1747	2.1747	1.5552	1.5201		1.5201	3.2019	3.2019	2.4206	2.3569	1.0780	2.3569
C6	2.1747	1.5552	2.1747	1.5201	1.5201		3.2019	2.4206	3.2019	2.3569	2.3569	1.0780
H7	1.0780	2.3569	2.3569	2.4206	3.2019	3.2019		2.8900	2.8900	3.0202	4.1802	4.1802
H8	2.3569	1.0780	2.3569	3.2019	3.2019	2.4206	2.8900		2.8900	4.1802	4.1802	3.0202
H9	2.3569	2.3569	1.0780	3.2019	2.4206	3.2019	2.8900	2.8900		4.1802	3.0202	4.1802
H10	2.4206	3.2019	3.2019	1.0780	2.3569	2.3569	3.0202	4.1802	4.1802		2.8900	2.8900
H11	3.2019	3.2019	2.4206	2.3569	1.0780	2.3569	4.1802	4.1802	3.0202	2.8900		2.8900
H12	3.2019	2.4206	3.2019	2.3569	2.3569	1.0780	4.1802	3.0202	4.1802	2.8900	2.8900

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	60.000	C1	C2	C6	90.000
C1	C2	H8	129.448	C1	C3	C2	60.000
C1	C3	C5	90.000	C1	C3	H9	129.448
C1	C4	C5	90.000	C1	C4	C6	90.000
C1	C4	H10	132.805	C2	C1	C3	60.000
C2	C1	C4	90.000	C2	C1	H7	129.448
C2	C3	C5	90.000	C2	C3	H9	129.448
C2	C6	C4	90.000	C2	C6	C5	90.000
C2	C6	H12	132.805	C3	C1	C4	90.000
C3	C1	H7	129.448	C3	C2	C6	90.000
C3	C2	H8	129.448	C3	C5	C4	90.000
C3	C5	C6	90.000	C3	C5	H11	132.805
C4	C1	H7	132.805	C4	C5	C6	60.000
C4	C5	H11	129.448	C4	C6	H12	129.448
C5	C3	H9	132.805	C5	C4	C6	60.000
C5	C4	H10	129.448	C5	C6	H12	129.448
C6	C2	H8	132.805	C6	C4	C5	60.000
C6	C4	H10	129.448	C6	C5	H11	129.448

All results from a given calculation for C₆H₆ (Prismane)

using model chemistry: CCD/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: CCD/aug-cc-pVTZ

States and conformations

All results from a given calculation for C₆H₆ (Prismane)