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	hartrees
Energy at 0K	-231.617463
Energy at 298.15K
HF Energy	-230.572288
Nuclear repulsion energy	219.794824

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.881	0.779
C2	-0.763	-0.440	0.779
C3	0.763	-0.440	0.779
C4	0.000	0.881	-0.779
C5	0.763	-0.440	-0.779
C6	-0.763	-0.440	-0.779
H7	0.000	1.674	1.515
H8	-1.450	-0.837	1.515
H9	1.450	-0.837	1.515
H10	0.000	1.674	-1.515
H11	1.450	-0.837	-1.515
H12	-1.450	-0.837	-1.515

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.5257	1.5257	1.5588	2.1812	2.1812	1.0817	2.3651	2.3651	2.4275	3.2119	3.2119
C2	1.5257		1.5257	2.1812	2.1812	1.5588	2.3651	1.0817	2.3651	3.2119	3.2119	2.4275
C3	1.5257	1.5257		2.1812	1.5588	2.1812	2.3651	2.3651	1.0817	3.2119	2.4275	3.2119
C4	1.5588	2.1812	2.1812		1.5257	1.5257	2.4275	3.2119	3.2119	1.0817	2.3651	2.3651
C5	2.1812	2.1812	1.5588	1.5257		1.5257	3.2119	3.2119	2.4275	2.3651	1.0817	2.3651
C6	2.1812	1.5588	2.1812	1.5257	1.5257		3.2119	2.4275	3.2119	2.3651	2.3651	1.0817
H7	1.0817	2.3651	2.3651	2.4275	3.2119	3.2119		2.8994	2.8994	3.0297	4.1935	4.1935
H8	2.3651	1.0817	2.3651	3.2119	3.2119	2.4275	2.8994		2.8994	4.1935	4.1935	3.0297
H9	2.3651	2.3651	1.0817	3.2119	2.4275	3.2119	2.8994	2.8994		4.1935	3.0297	4.1935
H10	2.4275	3.2119	3.2119	1.0817	2.3651	2.3651	3.0297	4.1935	4.1935		2.8994	2.8994
H11	3.2119	3.2119	2.4275	2.3651	1.0817	2.3651	4.1935	4.1935	3.0297	2.8994		2.8994
H12	3.2119	2.4275	3.2119	2.3651	2.3651	1.0817	4.1935	3.0297	4.1935	2.8994	2.8994

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	60.000	C1	C2	C6	90.000
C1	C2	H8	129.421	C1	C3	C2	60.000
C1	C3	C5	90.000	C1	C3	H9	129.421
C1	C4	C5	90.000	C1	C4	C6	90.000
C1	C4	H10	132.841	C2	C1	C3	60.000
C2	C1	C4	90.000	C2	C1	H7	129.421
C2	C3	C5	90.000	C2	C3	H9	129.421
C2	C6	C4	90.000	C2	C6	C5	90.000
C2	C6	H12	132.841	C3	C1	C4	90.000
C3	C1	H7	129.421	C3	C2	C6	90.000
C3	C2	H8	129.421	C3	C5	C4	90.000
C3	C5	C6	90.000	C3	C5	H11	132.841
C4	C1	H7	132.841	C4	C5	C6	60.000
C4	C5	H11	129.421	C4	C6	H12	129.421
C5	C3	H9	132.841	C5	C4	C6	60.000
C5	C4	H10	129.421	C5	C6	H12	129.421
C6	C2	H8	132.841	C6	C4	C5	60.000
C6	C4	H10	129.421	C6	C5	H11	129.421

All results from a given calculation for C₆H₆ (Prismane)

using model chemistry: CCSD(T)/6-311+G(3df,2p)

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)/6-311+G(3df,2p)

States and conformations

All results from a given calculation for C₆H₆ (Prismane)