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	hartrees
Energy at 0K	-229.767243
Energy at 298.15K
HF Energy	-229.195476
Nuclear repulsion energy	215.336762

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.904	0.796
C2	-0.783	-0.452	0.796
C3	0.783	-0.452	0.796
C4	0.000	0.904	-0.796
C5	0.783	-0.452	-0.796
C6	-0.783	-0.452	-0.796
H7	0.000	1.713	1.513
H8	-1.483	-0.856	1.513
H9	1.483	-0.856	1.513
H10	0.000	1.713	-1.513
H11	1.483	-0.856	-1.513
H12	-1.483	-0.856	-1.513

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.5655	1.5655	1.5921	2.2328	2.2328	1.0812	2.4110	2.4110	2.4471	3.2607	3.2607
C2	1.5655		1.5655	2.2328	2.2328	1.5921	2.4110	1.0812	2.4110	3.2607	3.2607	2.4471
C3	1.5655	1.5655		2.2328	1.5921	2.2328	2.4110	2.4110	1.0812	3.2607	2.4471	3.2607
C4	1.5921	2.2328	2.2328		1.5655	1.5655	2.4471	3.2607	3.2607	1.0812	2.4110	2.4110
C5	2.2328	2.2328	1.5921	1.5655		1.5655	3.2607	3.2607	2.4471	2.4110	1.0812	2.4110
C6	2.2328	1.5921	2.2328	1.5655	1.5655		3.2607	2.4471	3.2607	2.4110	2.4110	1.0812
H7	1.0812	2.4110	2.4110	2.4471	3.2607	3.2607		2.9665	2.9665	3.0269	4.2382	4.2382
H8	2.4110	1.0812	2.4110	3.2607	3.2607	2.4471	2.9665		2.9665	4.2382	4.2382	3.0269
H9	2.4110	2.4110	1.0812	3.2607	2.4471	3.2607	2.9665	2.9665		4.2382	3.0269	4.2382
H10	2.4471	3.2607	3.2607	1.0812	2.4110	2.4110	3.0269	4.2382	4.2382		2.9665	2.9665
H11	3.2607	3.2607	2.4471	2.4110	1.0812	2.4110	4.2382	4.2382	3.0269	2.9665		2.9665
H12	3.2607	2.4471	3.2607	2.4110	2.4110	1.0812	4.2382	3.0269	4.2382	2.9665	2.9665

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	60.000	C1	C2	C6	90.000
C1	C2	H8	130.383	C1	C3	C2	60.000
C1	C3	C5	90.000	C1	C3	H9	130.383
C1	C4	C5	90.000	C1	C4	C6	90.000
C1	C4	H10	131.571	C2	C1	C3	60.000
C2	C1	C4	90.000	C2	C1	H7	130.383
C2	C3	C5	90.000	C2	C3	H9	130.383
C2	C6	C4	90.000	C2	C6	C5	90.000
C2	C6	H12	131.571	C3	C1	C4	90.000
C3	C1	H7	130.383	C3	C2	C6	90.000
C3	C2	H8	130.383	C3	C5	C4	90.000
C3	C5	C6	90.000	C3	C5	H11	131.571
C4	C1	H7	131.571	C4	C5	C6	60.000
C4	C5	H11	130.383	C4	C6	H12	130.383
C5	C3	H9	131.571	C5	C4	C6	60.000
C5	C4	H10	130.383	C5	C6	H12	130.383
C6	C2	H8	131.571	C6	C4	C5	60.000
C6	C4	H10	130.383	C6	C5	H11	130.383

All results from a given calculation for C₆H₆ (Prismane)

using model chemistry: CCD/3-21G*

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/3-21G*

States and conformations

All results from a given calculation for C₆H₆ (Prismane)