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	hartrees
Energy at 0K	-194.862862
Energy at 298.15K
HF Energy	-193.970394
Nuclear repulsion energy	179.728184

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.939
C2	0.000	1.236	0.000
C3	1.071	-0.618	0.000
C4	-1.071	-0.618	0.000
C5	0.000	0.000	-0.939
H6	0.000	0.000	2.026
H7	0.000	0.000	-2.026
H8	0.903	1.846	0.000
H9	-0.903	1.846	0.000
H10	1.147	-1.705	0.000
H11	2.050	-0.141	0.000
H12	-2.050	-0.141	0.000
H13	-1.147	-1.705	0.000

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5526	1.5526	1.5526	1.8781	1.0871	2.9652	2.2596	2.2596	2.2596	2.2596	2.2596	2.2596
C2	1.5526		2.1415	2.1415	1.5526	2.3736	2.3736	1.0899	1.0899	3.1575	2.4699	2.4699	3.1575
C3	1.5526	2.1415		2.1415	1.5526	2.3736	2.3736	2.4699	3.1575	1.0899	1.0899	3.1575	2.4699
C4	1.5526	2.1415	2.1415		1.5526	2.3736	2.3736	3.1575	2.4699	2.4699	3.1575	1.0899	1.0899
C5	1.8781	1.5526	1.5526	1.5526		2.9652	1.0871	2.2596	2.2596	2.2596	2.2596	2.2596	2.2596
H6	1.0871	2.3736	2.3736	2.3736	2.9652		4.0522	2.8860	2.8860	2.8860	2.8860	2.8860	2.8860
H7	2.9652	2.3736	2.3736	2.3736	1.0871	4.0522		2.8860	2.8860	2.8860	2.8860	2.8860	2.8860
H8	2.2596	1.0899	2.4699	3.1575	2.2596	2.8860	2.8860		1.8068	3.5598	2.2940	3.5598	4.1009
H9	2.2596	1.0899	3.1575	2.4699	2.2596	2.8860	2.8860	1.8068		4.1009	3.5598	2.2940	3.5598
H10	2.2596	3.1575	1.0899	2.4699	2.2596	2.8860	2.8860	3.5598	4.1009		1.8068	3.5598	2.2941
H11	2.2596	2.4699	1.0899	3.1575	2.2596	2.8860	2.8860	2.2940	3.5598	1.8068		4.1009	3.5598
H12	2.2596	2.4699	3.1575	1.0899	2.2596	2.8860	2.8860	3.5598	2.2940	3.5598	4.1009		1.8068
H13	2.2596	3.1575	2.4699	1.0899	2.2596	2.8860	2.8860	4.1009	3.5598	2.2941	3.5598	1.8068

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C5	74.433	C1	C2	H8	116.453
C1	C2	H9	116.453	C1	C3	C5	74.433
C1	C3	H10	116.453	C1	C3	H11	116.453
C1	C4	C5	74.433	C1	C4	H12	116.453
C1	C4	H13	116.453	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	116.453
C5	C2	H9	116.453	C5	C3	H10	116.453
C5	C3	H11	116.453	C5	C4	H12	116.453
C5	C4	H13	116.453	H8	C2	H9	111.975
H10	C3	H11	111.975	H12	C4	H13	111.975

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

using model chemistry: CCD/aug-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 C5H8 (Bicyclo[1.1.1]pentane)

using model chemistry: CCD/aug-cc-pVTZ

States and conformations

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