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	hartrees
Energy at 0K	-231.389365
Energy at 298.15K
HF Energy	-230.583719
Nuclear repulsion energy	222.298315

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.870	0.772
C2	-0.753	-0.435	0.772
C3	0.753	-0.435	0.772
C4	0.000	0.870	-0.772
C5	0.753	-0.435	-0.772
C6	-0.753	-0.435	-0.772
H7	0.000	1.656	1.498
H8	-1.434	-0.828	1.498
H9	1.434	-0.828	1.498
H10	0.000	1.656	-1.498
H11	1.434	-0.828	-1.498
H12	-1.434	-0.828	-1.498

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.5063	1.5063	1.5443	2.1573	2.1573	1.0700	2.3378	2.3378	2.4025	3.1768	3.1768
C2	1.5063		1.5063	2.1573	2.1573	1.5443	2.3378	1.0700	2.3378	3.1768	3.1768	2.4025
C3	1.5063	1.5063		2.1573	1.5443	2.1573	2.3378	2.3378	1.0700	3.1768	2.4025	3.1768
C4	1.5443	2.1573	2.1573		1.5063	1.5063	2.4025	3.1768	3.1768	1.0700	2.3378	2.3378
C5	2.1573	2.1573	1.5443	1.5063		1.5063	3.1768	3.1768	2.4025	2.3378	1.0700	2.3378
C6	2.1573	1.5443	2.1573	1.5063	1.5063		3.1768	2.4025	3.1768	2.3378	2.3378	1.0700
H7	1.0700	2.3378	2.3378	2.4025	3.1768	3.1768		2.8680	2.8680	2.9960	4.1475	4.1475
H8	2.3378	1.0700	2.3378	3.1768	3.1768	2.4025	2.8680		2.8681	4.1475	4.1475	2.9960
H9	2.3378	2.3378	1.0700	3.1768	2.4025	3.1768	2.8680	2.8681		4.1475	2.9960	4.1475
H10	2.4025	3.1768	3.1768	1.0700	2.3378	2.3378	2.9960	4.1475	4.1475		2.8680	2.8680
H11	3.1768	3.1768	2.4025	2.3378	1.0700	2.3378	4.1475	4.1475	2.9960	2.8680		2.8681
H12	3.1768	2.4025	3.1768	2.3378	2.3378	1.0700	4.1475	2.9960	4.1475	2.8680	2.8681

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	60.000	C1	C2	C6	90.000
C1	C2	H8	129.516	C1	C3	C2	60.000
C1	C3	C5	90.000	C1	C3	H9	129.516
C1	C4	C5	90.000	C1	C4	C6	90.000
C1	C4	H10	132.715	C2	C1	C3	60.000
C2	C1	C4	90.000	C2	C1	H7	129.516
C2	C3	C5	90.000	C2	C3	H9	129.516
C2	C6	C4	90.000	C2	C6	C5	90.000
C2	C6	H12	132.715	C3	C1	C4	90.000
C3	C1	H7	129.516	C3	C2	C6	90.000
C3	C2	H8	129.516	C3	C5	C4	90.000
C3	C5	C6	90.000	C3	C5	H11	132.715
C4	C1	H7	132.715	C4	C5	C6	60.000
C4	C5	H11	129.516	C4	C6	H12	129.516
C5	C3	H9	132.715	C5	C4	C6	60.000
C5	C4	H10	129.516	C5	C6	H12	129.516
C6	C2	H8	132.715	C6	C4	C5	60.000
C6	C4	H10	129.516	C6	C5	H11	129.516

All results from a given calculation for C₆H₆ (Prismane)

using model chemistry: CISD/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: CISD/Def2TZVPP

States and conformations

All results from a given calculation for C₆H₆ (Prismane)