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/6-311+G(3df,2p)

States and conformations

Geometric Data calculated at QCISD(T)=FULL/6-311+G(3df,2p)

Point Group is D_3h

Cartesians (Å)

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	2.028
H7	0.000	0.000	-2.028
H8	0.904	1.848	0.000
H9	-0.904	1.848	0.000
H10	1.148	-1.707	0.000
H11	2.053	-0.141	0.000
H12	-2.053	-0.141	0.000
H13	-1.148	-1.707	0.000

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5523	1.5523	1.5523	1.8776	1.0895	2.9672	2.2615	2.2615	2.2615	2.2615	2.2615	2.2615
C2	1.5523		2.1411	2.1411	1.5523	2.3754	2.3754	1.0919	1.0919	3.1595	2.4717	2.4717	3.1595
C3	1.5523	2.1411		2.1411	1.5523	2.3754	2.3754	2.4717	3.1595	1.0919	1.0919	3.1595	2.4717
C4	1.5523	2.1411	2.1411		1.5523	2.3754	2.3754	3.1595	2.4717	2.4717	3.1595	1.0919	1.0919
C5	1.8776	1.5523	1.5523	1.5523		2.9672	1.0895	2.2615	2.2615	2.2615	2.2615	2.2615	2.2615
H6	1.0895	2.3754	2.3754	2.3754	2.9672		4.0567	2.8892	2.8892	2.8892	2.8892	2.8892	2.8892
H7	2.9672	2.3754	2.3754	2.3754	1.0895	4.0567		2.8892	2.8892	2.8892	2.8892	2.8892	2.8892
H8	2.2615	1.0919	2.4717	3.1595	2.2615	2.8892	2.8892		1.8087	3.5636	2.2965	3.5636	4.1053
H9	2.2615	1.0919	3.1595	2.4717	2.2615	2.8892	2.8892	1.8087		4.1053	3.5636	2.2965	3.5636
H10	2.2615	3.1595	1.0919	2.4717	2.2615	2.8892	2.8892	3.5636	4.1053		1.8087	3.5636	2.2965
H11	2.2615	2.4717	1.0919	3.1595	2.2615	2.8892	2.8892	2.2965	3.5636	1.8087		4.1053	3.5636
H12	2.2615	2.4717	3.1595	1.0919	2.2615	2.8892	2.8892	3.5636	2.2965	3.5636	4.1053		1.8087
H13	2.2615	3.1595	2.4717	1.0919	2.2615	2.8892	2.8892	4.1053	3.5636	2.2965	3.5636	1.8087

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C5	74.429		C1	C2	H8	116.504
C1	C2	H9	116.504		C1	C3	C5	74.430
C1	C3	H10	116.504		C1	C3	H11	116.504
C1	C4	C5	74.430		C1	C4	H12	116.504
C1	C4	H13	116.504		C2	C1	C3	87.210
C2	C1	C4	87.210		C2	C1	H6	127.215
C2	C5	C3	87.210		C2	C5	C4	87.210
C2	C5	H7	127.215		C3	C1	C4	87.210
C3	C1	H6	127.215		C3	C5	C4	87.210
C3	C5	H7	127.215		C4	C1	H6	127.215
C4	C5	H7	127.215		C5	C2	H8	116.504
C5	C2	H9	116.504		C5	C3	H10	116.504
C5	C3	H11	116.504		C5	C4	H12	116.504
C5	C4	H13	116.504		H8	C2	H9	111.839
H10	C3	H11	111.839		H12	C4	H13	111.839