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	hartrees
Energy at 0K	-231.565944
Energy at 298.15K
HF Energy	-230.576553
Nuclear repulsion energy	220.584259

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.877	0.777
C2	-0.760	-0.439	0.777
C3	0.760	-0.439	0.777
C4	0.000	0.877	-0.777
C5	0.760	-0.439	-0.777
C6	-0.760	-0.439	-0.777
H7	0.000	1.667	1.510
H8	-1.444	-0.834	1.510
H9	1.444	-0.834	1.510
H10	0.000	1.667	-1.510
H11	1.444	-0.834	-1.510
H12	-1.444	-0.834	-1.510

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.5194	1.5194	1.5547	2.1739	2.1739	1.0774	2.3556	2.3556	2.4199	3.2006	3.2006
C2	1.5194		1.5194	2.1739	2.1739	1.5547	2.3556	1.0774	2.3556	3.2006	3.2006	2.4199
C3	1.5194	1.5194		2.1739	1.5547	2.1739	2.3556	2.3556	1.0774	3.2006	2.4199	3.2006
C4	1.5547	2.1739	2.1739		1.5194	1.5194	2.4199	3.2006	3.2006	1.0774	2.3556	2.3556
C5	2.1739	2.1739	1.5547	1.5194		1.5194	3.2006	3.2006	2.4199	2.3556	1.0774	2.3556
C6	2.1739	1.5547	2.1739	1.5194	1.5194		3.2006	2.4199	3.2006	2.3556	2.3556	1.0774
H7	1.0774	2.3556	2.3556	2.4199	3.2006	3.2006		2.8879	2.8879	3.0198	4.1784	4.1784
H8	2.3556	1.0774	2.3556	3.2006	3.2006	2.4199	2.8879		2.8879	4.1784	4.1784	3.0198
H9	2.3556	2.3556	1.0774	3.2006	2.4199	3.2006	2.8879	2.8879		4.1784	3.0198	4.1784
H10	2.4199	3.2006	3.2006	1.0774	2.3556	2.3556	3.0198	4.1784	4.1784		2.8879	2.8879
H11	3.2006	3.2006	2.4199	2.3556	1.0774	2.3556	4.1784	4.1784	3.0198	2.8879		2.8879
H12	3.2006	2.4199	3.2006	2.3556	2.3556	1.0774	4.1784	3.0198	4.1784	2.8879	2.8879

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	60.000	C1	C2	C6	90.000
C1	C2	H8	129.423	C1	C3	C2	60.000
C1	C3	C5	90.000	C1	C3	H9	129.423
C1	C4	C5	90.000	C1	C4	C6	90.000
C1	C4	H10	132.838	C2	C1	C3	60.000
C2	C1	C4	90.000	C2	C1	H7	129.423
C2	C3	C5	90.000	C2	C3	H9	129.423
C2	C6	C4	90.000	C2	C6	C5	90.000
C2	C6	H12	132.838	C3	C1	C4	90.000
C3	C1	H7	129.423	C3	C2	C6	90.000
C3	C2	H8	129.423	C3	C5	C4	90.000
C3	C5	C6	90.000	C3	C5	H11	132.838
C4	C1	H7	132.838	C4	C5	C6	60.000
C4	C5	H11	129.423	C4	C6	H12	129.423
C5	C3	H9	132.838	C5	C4	C6	60.000
C5	C4	H10	129.423	C5	C6	H12	129.423
C6	C2	H8	132.838	C6	C4	C5	60.000
C6	C4	H10	129.423	C6	C5	H11	129.423

All results from a given calculation for C₆H₆ (Prismane)

using model chemistry: CCD/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: CCD/cc-pVTZ

States and conformations

All results from a given calculation for C₆H₆ (Prismane)