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	hartrees
Energy at 0K	-193.664385
Energy at 298.15K
HF Energy	-192.755541
Nuclear repulsion energy	163.291375

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.297	0.000
C2	0.000	0.000	0.798
C3	1.123	-0.648	0.000
C4	-1.123	-0.648	0.000
C5	0.000	0.000	-0.798
H6	0.919	1.873	0.000
H7	-0.919	1.873	0.000
H8	1.163	-1.732	0.000
H9	2.082	-0.141	0.000
H10	-2.082	-0.141	0.000
H11	-1.163	-1.732	0.000

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
C1		1.5224	2.2457	2.2457	1.5224	1.0848	1.0848	3.2445	2.5299	2.5299	3.2445
C2	1.5224		1.5224	1.5224	1.5957	2.2338	2.2338	2.2338	2.2338	2.2338	2.2338
C3	2.2457	1.5224		2.2457	1.5224	2.5299	3.2445	1.0848	1.0848	3.2445	2.5299
C4	2.2457	1.5224	2.2457		1.5224	3.2445	2.5299	2.5299	3.2445	1.0848	1.0848
C5	1.5224	1.5957	1.5224	1.5224		2.2338	2.2338	2.2338	2.2338	2.2338	2.2338
H6	1.0848	2.2338	2.5299	3.2445	2.2338		1.8375	3.6139	2.3260	3.6139	4.1635
H7	1.0848	2.2338	3.2445	2.5299	2.2338	1.8375		4.1635	3.6139	2.3260	3.6139
H8	3.2445	2.2338	1.0848	2.5299	2.2338	3.6139	4.1635		1.8375	3.6139	2.3260
H9	2.5299	2.2338	1.0848	3.2445	2.2338	2.3260	3.6139	1.8375		4.1635	3.6139
H10	2.5299	2.2338	3.2445	1.0848	2.2338	3.6139	2.3260	3.6139	4.1635		1.8375
H11	3.2445	2.2338	2.5299	1.0848	2.2338	4.1635	3.6139	2.3260	3.6139	1.8375

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	95.050	C1	C2	C4	95.050
C1	C2	C5	58.394	C1	C5	C2	58.394
C1	C5	C3	95.050	C1	C5	C4	95.050
C2	C1	C5	63.212	C2	C1	H6	116.926
C2	C1	H7	116.926	C2	C3	C5	63.212
C2	C3	H8	116.926	C2	C3	H9	116.926
C2	C4	C5	63.212	C2	C4	H10	116.926
C2	C4	H11	116.926	C3	C2	C4	95.050
C3	C2	C5	58.394	C3	C5	C4	95.050
C4	C2	C5	58.394	C5	C1	H6	116.926
C5	C1	H7	116.926	C5	C3	H8	116.926
C5	C3	H9	116.926	C5	C4	H10	116.926
C5	C4	H11	116.926	H6	C1	H7	115.758
H8	C3	H9	115.758	H10	C4	H11	115.758

All results from a given calculation for C₅H₆ (Propellane)

using model chemistry: QCISD(T)/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 C5H6 (Propellane)

using model chemistry: QCISD(T)/aug-cc-pVTZ

States and conformations

All results from a given calculation for C₅H₆ (Propellane)