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	hartrees
Energy at 0K	-231.724934
Energy at 298.15K
HF Energy	-230.576545
Nuclear repulsion energy	220.616300

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.878	0.776
C2	-0.761	-0.439	0.776
C3	0.761	-0.439	0.776
C4	0.000	0.878	-0.776
C5	0.761	-0.439	-0.776
C6	-0.761	-0.439	-0.776
H7	0.000	1.667	1.507
H8	-1.444	-0.834	1.507
H9	1.444	-0.834	1.507
H10	0.000	1.667	-1.507
H11	1.444	-0.834	-1.507
H12	-1.444	-0.834	-1.507

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.5211	1.5211	1.5525	2.1735	2.1735	1.0756	2.3556	2.3556	2.4161	3.1983	3.1983
C2	1.5211		1.5211	2.1735	2.1735	1.5525	2.3556	1.0756	2.3556	3.1983	3.1983	2.4161
C3	1.5211	1.5211		2.1735	1.5525	2.1735	2.3556	2.3556	1.0756	3.1983	2.4161	3.1983
C4	1.5525	2.1735	2.1735		1.5211	1.5211	2.4161	3.1983	3.1983	1.0756	2.3556	2.3556
C5	2.1735	2.1735	1.5525	1.5211		1.5211	3.1983	3.1983	2.4161	2.3556	1.0756	2.3556
C6	2.1735	1.5525	2.1735	1.5211	1.5211		3.1983	2.4161	3.1983	2.3556	2.3556	1.0756
H7	1.0756	2.3556	2.3556	2.4161	3.1983	3.1983		2.8874	2.8874	3.0148	4.1745	4.1745
H8	2.3556	1.0756	2.3556	3.1983	3.1983	2.4161	2.8874		2.8874	4.1745	4.1745	3.0148
H9	2.3556	2.3556	1.0756	3.1983	2.4161	3.1983	2.8874	2.8874		4.1745	3.0148	4.1745
H10	2.4161	3.1983	3.1983	1.0756	2.3556	2.3556	3.0148	4.1745	4.1745		2.8874	2.8874
H11	3.1983	3.1983	2.4161	2.3556	1.0756	2.3556	4.1745	4.1745	3.0148	2.8874		2.8874
H12	3.1983	2.4161	3.1983	2.3556	2.3556	1.0756	4.1745	3.0148	4.1745	2.8874	2.8874

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	60.000	C1	C2	C6	90.000
C1	C2	H8	129.432	C1	C3	C2	60.000
C1	C3	C5	90.000	C1	C3	H9	129.432
C1	C4	C5	90.000	C1	C4	C6	90.000
C1	C4	H10	132.827	C2	C1	C3	60.000
C2	C1	C4	90.000	C2	C1	H7	129.432
C2	C3	C5	90.000	C2	C3	H9	129.432
C2	C6	C4	90.000	C2	C6	C5	90.000
C2	C6	H12	132.827	C3	C1	C4	90.000
C3	C1	H7	129.432	C3	C2	C6	90.000
C3	C2	H8	129.432	C3	C5	C4	90.000
C3	C5	C6	90.000	C3	C5	H11	132.827
C4	C1	H7	132.827	C4	C5	C6	60.000
C4	C5	H11	129.432	C4	C6	H12	129.432
C5	C3	H9	132.827	C5	C4	C6	60.000
C5	C4	H10	129.432	C5	C6	H12	129.432
C6	C2	H8	132.827	C6	C4	C5	60.000
C6	C4	H10	129.432	C6	C5	H11	129.432

All results from a given calculation for C₆H₆ (Prismane)

using model chemistry: MP4=FULL/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: MP4=FULL/cc-pVTZ

States and conformations

All results from a given calculation for C₆H₆ (Prismane)