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	hartrees
Energy at 0K	-195.099878
Energy at 298.15K
HF Energy	-193.981242
Nuclear repulsion energy	180.065150

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.937
C2	0.000	1.234	0.000
C3	1.069	-0.617	0.000
C4	-1.069	-0.617	0.000
C5	0.000	0.000	-0.937
H6	0.000	0.000	2.023
H7	0.000	0.000	-2.023
H8	0.903	1.842	0.000
H9	-0.903	1.842	0.000
H10	1.144	-1.703	0.000
H11	2.047	-0.139	0.000
H12	-2.047	-0.139	0.000
H13	-1.144	-1.703	0.000

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5495	1.5495	1.5495	1.8744	1.0860	2.9604	2.2554	2.2554	2.2554	2.2554	2.2554	2.2554
C2	1.5495		2.1372	2.1372	1.5495	2.3698	2.3698	1.0885	1.0885	3.1517	2.4647	2.4647	3.1517
C3	1.5495	2.1372		2.1372	1.5495	2.3698	2.3698	2.4647	3.1517	1.0885	1.0885	3.1517	2.4647
C4	1.5495	2.1372	2.1372		1.5495	2.3698	2.3698	3.1517	2.4647	2.4647	3.1517	1.0885	1.0885
C5	1.8744	1.5495	1.5495	1.5495		2.9604	1.0860	2.2554	2.2554	2.2554	2.2554	2.2554	2.2554
H6	1.0860	2.3698	2.3698	2.3698	2.9604		4.0464	2.8813	2.8813	2.8813	2.8813	2.8813	2.8813
H7	2.9604	2.3698	2.3698	2.3698	1.0860	4.0464		2.8813	2.8813	2.8813	2.8813	2.8813	2.8813
H8	2.2554	1.0885	2.4647	3.1517	2.2554	2.8813	2.8813		1.8054	3.5532	2.2880	3.5532	4.0934
H9	2.2554	1.0885	3.1517	2.4647	2.2554	2.8813	2.8813	1.8054		4.0934	3.5532	2.2880	3.5532
H10	2.2554	3.1517	1.0885	2.4647	2.2554	2.8813	2.8813	3.5532	4.0934		1.8054	3.5532	2.2880
H11	2.2554	2.4647	1.0885	3.1517	2.2554	2.8813	2.8813	2.2880	3.5532	1.8054		4.0934	3.5532
H12	2.2554	2.4647	3.1517	1.0885	2.2554	2.8813	2.8813	3.5532	2.2880	3.5532	4.0934		1.8054
H13	2.2554	3.1517	2.4647	1.0885	2.2554	2.8813	2.8813	4.0934	3.5532	2.2880	3.5532	1.8054

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C5	74.434	C1	C2	H8	116.422
C1	C2	H9	116.422	C1	C3	C5	74.434
C1	C3	H10	116.423	C1	C3	H11	116.422
C1	C4	C5	74.434	C1	C4	H12	116.422
C1	C4	H13	116.423	C2	C1	C3	87.207
C2	C1	C4	87.207	C2	C1	H6	127.217
C2	C5	C3	87.207	C2	C5	C4	87.207
C2	C5	H7	127.217	C3	C1	C4	87.207
C3	C1	H6	127.217	C3	C5	C4	87.207
C3	C5	H7	127.217	C4	C1	H6	127.217
C4	C5	H7	127.217	C5	C2	H8	116.422
C5	C2	H9	116.422	C5	C3	H10	116.423
C5	C3	H11	116.422	C5	C4	H12	116.422
C5	C4	H13	116.423	H8	C2	H9	112.057
H10	C3	H11	112.057	H12	C4	H13	112.057

All results from a given calculation for C₅H₈ (Bicyclo[1.1.1]pentane)

using model chemistry: QCISD(T)=FULL/cc-pVQZ

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 C5H8 (Bicyclo[1.1.1]pentane)

using model chemistry: QCISD(T)=FULL/cc-pVQZ

States and conformations

All results from a given calculation for C₅H₈ (Bicyclo[1.1.1]pentane)