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	hartrees
Energy at 0K	-231.749523
Energy at 298.15K
HF Energy	-230.582411
Nuclear repulsion energy	220.173791

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.880	0.778
C2	-0.762	-0.440	0.778
C3	0.762	-0.440	0.778
C4	0.000	0.880	-0.778
C5	0.762	-0.440	-0.778
C6	-0.762	-0.440	-0.778
H7	0.000	1.670	1.512
H8	-1.446	-0.835	1.512
H9	1.446	-0.835	1.512
H10	0.000	1.670	-1.512
H11	1.446	-0.835	-1.512
H12	-1.446	-0.835	-1.512

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.5238	1.5238	1.5562	2.1780	2.1780	1.0778	2.3597	2.3597	2.4220	3.2051	3.2051
C2	1.5238		1.5238	2.1780	2.1780	1.5562	2.3597	1.0778	2.3597	3.2051	3.2051	2.4220
C3	1.5238	1.5238		2.1780	1.5562	2.1780	2.3597	2.3597	1.0778	3.2051	2.4220	3.2051
C4	1.5562	2.1780	2.1780		1.5238	1.5238	2.4220	3.2051	3.2051	1.0778	2.3597	2.3597
C5	2.1780	2.1780	1.5562	1.5238		1.5238	3.2051	3.2051	2.4220	2.3597	1.0778	2.3597
C6	2.1780	1.5562	2.1780	1.5238	1.5238		3.2051	2.4220	3.2051	2.3597	2.3597	1.0778
H7	1.0778	2.3597	2.3597	2.4220	3.2051	3.2051		2.8917	2.8917	3.0230	4.1834	4.1834
H8	2.3597	1.0778	2.3597	3.2051	3.2051	2.4220	2.8917		2.8917	4.1834	4.1834	3.0230
H9	2.3597	2.3597	1.0778	3.2051	2.4220	3.2051	2.8917	2.8917		4.1834	3.0230	4.1834
H10	2.4220	3.2051	3.2051	1.0778	2.3597	2.3597	3.0230	4.1834	4.1834		2.8917	2.8917
H11	3.2051	3.2051	2.4220	2.3597	1.0778	2.3597	4.1834	4.1834	3.0230	2.8917		2.8917
H12	3.2051	2.4220	3.2051	2.3597	2.3597	1.0778	4.1834	3.0230	4.1834	2.8917	2.8917

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	60.000	C1	C2	C6	90.000
C1	C2	H8	129.390	C1	C3	C2	60.000
C1	C3	C5	90.000	C1	C3	H9	129.390
C1	C4	C5	90.000	C1	C4	C6	90.000
C1	C4	H10	132.881	C2	C1	C3	60.000
C2	C1	C4	90.000	C2	C1	H7	129.390
C2	C3	C5	90.000	C2	C3	H9	129.390
C2	C6	C4	90.000	C2	C6	C5	90.000
C2	C6	H12	132.881	C3	C1	C4	90.000
C3	C1	H7	129.390	C3	C2	C6	90.000
C3	C2	H8	129.390	C3	C5	C4	90.000
C3	C5	C6	90.000	C3	C5	H11	132.881
C4	C1	H7	132.881	C4	C5	C6	60.000
C4	C5	H11	129.390	C4	C6	H12	129.390
C5	C3	H9	132.881	C5	C4	C6	60.000
C5	C4	H10	129.390	C5	C6	H12	129.390
C6	C2	H8	132.881	C6	C4	C5	60.000
C6	C4	H10	129.390	C6	C5	H11	129.390

All results from a given calculation for C₆H₆ (Prismane)

using model chemistry: QCISD(T)=FULL/Def2TZVPP

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: QCISD(T)=FULL/Def2TZVPP

States and conformations

All results from a given calculation for C₆H₆ (Prismane)