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	hartrees
Energy at 0K	-231.404821
Energy at 298.15K
HF Energy	-230.517279
Nuclear repulsion energy	219.521928

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.882	0.780
C2	-0.764	-0.441	0.780
C3	0.764	-0.441	0.780
C4	0.000	0.882	-0.780
C5	0.764	-0.441	-0.780
C6	-0.764	-0.441	-0.780
H7	0.000	1.677	1.514
H8	-1.452	-0.839	1.514
H9	1.452	-0.839	1.514
H10	0.000	1.677	-1.514
H11	1.452	-0.839	-1.514
H12	-1.452	-0.839	-1.514

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.5284	1.5284	1.5600	2.1840	2.1840	1.0819	2.3686	2.3686	2.4278	3.2147	3.2147
C2	1.5284		1.5284	2.1840	2.1840	1.5600	2.3686	1.0819	2.3686	3.2147	3.2147	2.4278
C3	1.5284	1.5284		2.1840	1.5600	2.1840	2.3686	2.3686	1.0819	3.2147	2.4278	3.2147
C4	1.5600	2.1840	2.1840		1.5284	1.5284	2.4278	3.2147	3.2147	1.0819	2.3686	2.3686
C5	2.1840	2.1840	1.5600	1.5284		1.5284	3.2147	3.2147	2.4278	2.3686	1.0819	2.3686
C6	2.1840	1.5600	2.1840	1.5284	1.5284		3.2147	2.4278	3.2147	2.3686	2.3686	1.0819
H7	1.0819	2.3686	2.3686	2.4278	3.2147	3.2147		2.9049	2.9049	3.0281	4.1962	4.1962
H8	2.3686	1.0819	2.3686	3.2147	3.2147	2.4278	2.9049		2.9049	4.1962	4.1962	3.0281
H9	2.3686	2.3686	1.0819	3.2147	2.4278	3.2147	2.9049	2.9049		4.1962	3.0281	4.1962
H10	2.4278	3.2147	3.2147	1.0819	2.3686	2.3686	3.0281	4.1962	4.1962		2.9049	2.9049
H11	3.2147	3.2147	2.4278	2.3686	1.0819	2.3686	4.1962	4.1962	3.0281	2.9049		2.9049
H12	3.2147	2.4278	3.2147	2.3686	2.3686	1.0819	4.1962	3.0281	4.1962	2.9049	2.9049

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	60.000	C1	C2	C6	90.000
C1	C2	H8	129.507	C1	C3	C2	60.000
C1	C3	C5	90.000	C1	C3	H9	129.507
C1	C4	C5	90.000	C1	C4	C6	90.000
C1	C4	H10	132.728	C2	C1	C3	60.000
C2	C1	C4	90.000	C2	C1	H7	129.507
C2	C3	C5	90.000	C2	C3	H9	129.507
C2	C6	C4	90.000	C2	C6	C5	90.000
C2	C6	H12	132.728	C3	C1	C4	90.000
C3	C1	H7	129.507	C3	C2	C6	90.000
C3	C2	H8	129.507	C3	C5	C4	90.000
C3	C5	C6	90.000	C3	C5	H11	132.728
C4	C1	H7	132.728	C4	C5	C6	60.000
C4	C5	H11	129.507	C4	C6	H12	129.507
C5	C3	H9	132.728	C5	C4	C6	60.000
C5	C4	H10	129.507	C5	C6	H12	129.507
C6	C2	H8	132.728	C6	C4	C5	60.000
C6	C4	H10	129.507	C6	C5	H11	129.507

All results from a given calculation for C₆H₆ (Prismane)

using model chemistry: CCSD(T)/6-31+G**

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)/6-31+G**

States and conformations

All results from a given calculation for C₆H₆ (Prismane)