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	hartrees
Energy at 0K	-193.506583
Energy at 298.15K
HF Energy	-192.710795
Nuclear repulsion energy	161.770895

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.305	0.000
C2	0.000	0.000	0.810
C3	1.130	-0.653	0.000
C4	-1.130	-0.653	0.000
C5	0.000	0.000	-0.810
H6	0.927	1.891	0.000
H7	-0.927	1.891	0.000
H8	1.175	-1.748	0.000
H9	2.101	-0.143	0.000
H10	-2.101	-0.143	0.000
H11	-1.175	-1.748	0.000

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
C1		1.5363	2.2610	2.2610	1.5363	1.0964	1.0964	3.2717	2.5521	2.5521	3.2717
C2	1.5363		1.5363	1.5363	1.6200	2.2565	2.2565	2.2565	2.2565	2.2565	2.2565
C3	2.2610	1.5363		2.2610	1.5363	2.5521	3.2717	1.0964	1.0964	3.2717	2.5521
C4	2.2610	1.5363	2.2610		1.5363	3.2717	2.5521	2.5521	3.2717	1.0964	1.0964
C5	1.5363	1.6200	1.5363	1.5363		2.2565	2.2565	2.2565	2.2565	2.2565	2.2565
H6	1.0964	2.2565	2.5521	3.2717	2.2565		1.8535	3.6479	2.3490	3.6479	4.2025
H7	1.0964	2.2565	3.2717	2.5521	2.2565	1.8535		4.2025	3.6479	2.3490	3.6479
H8	3.2717	2.2565	1.0964	2.5521	2.2565	3.6479	4.2025		1.8535	3.6479	2.3490
H9	2.5521	2.2565	1.0964	3.2717	2.2565	2.3490	3.6479	1.8535		4.2025	3.6479
H10	2.5521	2.2565	3.2717	1.0964	2.2565	3.6479	2.3490	3.6479	4.2025		1.8535
H11	3.2717	2.2565	2.5521	1.0964	2.2565	4.2025	3.6479	2.3490	3.6479	1.8535

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	94.762	C1	C2	C4	94.762
C1	C2	C5	58.180	C1	C5	C2	58.180
C1	C5	C3	94.762	C1	C5	C4	94.762
C2	C1	C5	63.640	C2	C1	H6	117.004
C2	C1	H7	117.004	C2	C3	C5	63.640
C2	C3	H8	117.004	C2	C3	H9	117.004
C2	C4	C5	63.640	C2	C4	H10	117.004
C2	C4	H11	117.004	C3	C2	C4	94.762
C3	C2	C5	58.180	C3	C5	C4	94.762
C4	C2	C5	58.180	C5	C1	H6	117.004
C5	C1	H7	117.004	C5	C3	H8	117.004
C5	C3	H9	117.004	C5	C4	H10	117.004
C5	C4	H11	117.004	H6	C1	H7	115.399
H8	C3	H9	115.399	H10	C4	H11	115.399

All results from a given calculation for C₅H₆ (Propellane)

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

States and conformations

All results from a given calculation for C₅H₆ (Propellane)