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	hartrees
Energy at 0K	-193.492004
Energy at 298.15K
HF Energy	-192.710385
Nuclear repulsion energy	161.617516

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.306	0.000
C2	0.000	0.000	0.811
C3	1.131	-0.653	0.000
C4	-1.131	-0.653	0.000
C5	0.000	0.000	-0.811
H6	0.928	1.893	0.000
H7	-0.928	1.893	0.000
H8	1.175	-1.750	0.000
H9	2.103	-0.143	0.000
H10	-2.103	-0.143	0.000
H11	-1.175	-1.750	0.000

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
C1		1.5378	2.2628	2.2628	1.5378	1.0973	1.0973	3.2743	2.5541	2.5541	3.2743
C2	1.5378		1.5378	1.5378	1.6224	2.2585	2.2585	2.2585	2.2585	2.2585	2.2585
C3	2.2628	1.5378		2.2628	1.5378	2.5541	3.2743	1.0973	1.0973	3.2743	2.5541
C4	2.2628	1.5378	2.2628		1.5378	3.2743	2.5541	2.5541	3.2743	1.0973	1.0973
C5	1.5378	1.6224	1.5378	1.5378		2.2585	2.2585	2.2585	2.2585	2.2585	2.2585
H6	1.0973	2.2585	2.5541	3.2743	2.2585		1.8551	3.6508	2.3507	3.6508	4.2059
H7	1.0973	2.2585	3.2743	2.5541	2.2585	1.8551		4.2059	3.6508	2.3507	3.6508
H8	3.2743	2.2585	1.0973	2.5541	2.2585	3.6508	4.2059		1.8551	3.6508	2.3507
H9	2.5541	2.2585	1.0973	3.2743	2.2585	2.3507	3.6508	1.8551		4.2059	3.6508
H10	2.5541	2.2585	3.2743	1.0973	2.2585	3.6508	2.3507	3.6508	4.2059		1.8551
H11	3.2743	2.2585	2.5541	1.0973	2.2585	4.2059	3.6508	2.3507	3.6508	1.8551

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	94.738	C1	C2	C4	94.738
C1	C2	C5	58.163	C1	C5	C2	58.163
C1	C5	C3	94.738	C1	C5	C4	94.738
C2	C1	C5	63.675	C2	C1	H6	116.995
C2	C1	H7	116.995	C2	C3	C5	63.675
C2	C3	H8	116.995	C2	C3	H9	116.995
C2	C4	C5	63.675	C2	C4	H10	116.995
C2	C4	H11	116.995	C3	C2	C4	94.738
C3	C2	C5	58.163	C3	C5	C4	94.738
C4	C2	C5	58.163	C5	C1	H6	116.995
C5	C1	H7	116.995	C5	C3	H8	116.995
C5	C3	H9	116.995	C5	C4	H10	116.995
C5	C4	H11	116.995	H6	C1	H7	115.407
H8	C3	H9	115.407	H10	C4	H11	115.407

All results from a given calculation for C₅H₆ (Propellane)

using model chemistry: CCSD(T)/aug-cc-pVDZ

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 C5H6 (Propellane)

using model chemistry: CCSD(T)/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₅H₆ (Propellane)