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	hartrees
Energy at 0K	-195.000806
Energy at 298.15K
HF Energy	-193.974188
Nuclear repulsion energy	179.614025

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.940
C2	0.000	1.238	0.000
C3	1.072	-0.619	0.000
C4	-1.072	-0.619	0.000
C5	0.000	0.000	-0.940
H6	0.000	0.000	2.026
H7	0.000	0.000	-2.026
H8	0.904	1.845	0.000
H9	-0.904	1.845	0.000
H10	1.146	-1.706	0.000
H11	2.050	-0.140	0.000
H12	-2.050	-0.140	0.000
H13	-1.146	-1.706	0.000

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5543	1.5543	1.5543	1.8801	1.0863	2.9664	2.2598	2.2598	2.2598	2.2598	2.2598	2.2598
C2	1.5543		2.1439	2.1439	1.5543	2.3745	2.3745	1.0894	1.0894	3.1588	2.4700	2.4700	3.1588
C3	1.5543	2.1439		2.1439	1.5543	2.3745	2.3745	2.4700	3.1588	1.0894	1.0894	3.1588	2.4700
C4	1.5543	2.1439	2.1439		1.5543	2.3745	2.3745	3.1588	2.4700	2.4700	3.1588	1.0894	1.0894
C5	1.8801	1.5543	1.5543	1.5543		2.9664	1.0863	2.2598	2.2598	2.2598	2.2598	2.2598	2.2598
H6	1.0863	2.3745	2.3745	2.3745	2.9664		4.0528	2.8861	2.8861	2.8861	2.8861	2.8861	2.8861
H7	2.9664	2.3745	2.3745	2.3745	1.0863	4.0528		2.8861	2.8861	2.8861	2.8861	2.8861	2.8861
H8	2.2598	1.0894	2.4700	3.1588	2.2598	2.8861	2.8861		1.8084	3.5594	2.2921	3.5594	4.1006
H9	2.2598	1.0894	3.1588	2.4700	2.2598	2.8861	2.8861	1.8084		4.1006	3.5594	2.2921	3.5594
H10	2.2598	3.1588	1.0894	2.4700	2.2598	2.8861	2.8861	3.5594	4.1006		1.8084	3.5594	2.2921
H11	2.2598	2.4700	1.0894	3.1588	2.2598	2.8861	2.8861	2.2921	3.5594	1.8084		4.1006	3.5594
H12	2.2598	2.4700	3.1588	1.0894	2.2598	2.8861	2.8861	3.5594	2.2921	3.5594	4.1006		1.8084
H13	2.2598	3.1588	2.4700	1.0894	2.2598	2.8861	2.8861	4.1006	3.5594	2.2921	3.5594	1.8084

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C5	74.431	C1	C2	H8	116.371
C1	C2	H9	116.371	C1	C3	C5	74.431
C1	C3	H10	116.371	C1	C3	H11	116.371
C1	C4	C5	74.431	C1	C4	H12	116.371
C1	C4	H13	116.371	C2	C1	C3	87.208
C2	C1	C4	87.208	C2	C1	H6	127.216
C2	C5	C3	87.208	C2	C5	C4	87.208
C2	C5	H7	127.216	C3	C1	C4	87.208
C3	C1	H6	127.216	C3	C5	C4	87.208
C3	C5	H7	127.216	C4	C1	H6	127.216
C4	C5	H7	127.216	C5	C2	H8	116.371
C5	C2	H9	116.371	C5	C3	H10	116.371
C5	C3	H11	116.371	C5	C4	H12	116.371
C5	C4	H13	116.371	H8	C2	H9	112.198
H10	C3	H11	112.198	H12	C4	H13	112.198

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

using model chemistry: QCISD(T)=FULL/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 C5H8 (Bicyclo[1.1.1]pentane)

using model chemistry: QCISD(T)=FULL/Def2TZVPP

States and conformations

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