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	hartrees
Energy at 0K	-231.681094
Energy at 298.15K
HF Energy	-230.634478
Nuclear repulsion energy	188.718061

Atom	x (Å)	y (Å)
C1	0.000	0.837
C2	0.725	-0.419
C3	-0.725	-0.419
C4	0.000	2.176
C5	1.885	-1.088
C6	-1.885	-1.088
H7	-0.930	2.732
H8	0.930	2.732
H9	2.831	-0.560
H10	1.901	-2.172
H11	-1.901	-2.172
H12	-2.831	-0.560

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.4498	1.4498	1.3392	2.6941	2.6941	2.1110	2.1110	3.1572	3.5588	3.5588	3.1572
C2	1.4498		1.4498	2.6941	1.3392	2.6941	3.5588	3.1572	2.1110	2.1110	3.1572	3.5588
C3	1.4498	1.4498		2.6941	2.6941	1.3392	3.1572	3.5588	3.5588	3.1572	2.1110	2.1110
C4	1.3392	2.6941	2.6941		3.7694	3.7694	1.0836	1.0836	3.9376	4.7452	4.7452	3.9376
C5	2.6941	1.3392	2.6941	3.7694		3.7694	4.7452	3.9376	1.0836	1.0836	3.9376	4.7452
C6	2.6941	2.6941	1.3392	3.7694	3.7694		3.9376	4.7452	4.7452	3.9376	1.0836	1.0836
H7	2.1110	3.5588	3.1572	1.0836	4.7452	3.9376		1.8604	4.9988	5.6622	4.9988	3.8018
H8	2.1110	3.1572	3.5588	1.0836	3.9376	4.7452	1.8604		3.8018	4.9988	5.6622	4.9988
H9	3.1572	2.1110	3.5588	3.9376	1.0836	4.7452	4.9988	3.8018		1.8604	4.9988	5.6622
H10	3.5588	2.1110	3.1572	4.7452	1.0836	3.9376	5.6622	4.9988	1.8604		3.8018	4.9988
H11	3.5588	3.1572	2.1110	4.7452	3.9376	1.0836	4.9988	5.6622	4.9988	3.8018		1.8604
H12	3.1572	3.5588	2.1110	3.9376	4.7452	1.0836	3.8018	4.9988	5.6622	4.9988	1.8604

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	60.000	C1	C2	C5	150.000
C1	C3	C2	60.000	C1	C3	C6	150.000
C1	C4	H7	120.857	C1	C4	H8	120.857
C2	C1	C3	60.000	C2	C1	C4	150.000
C2	C3	C6	150.000	C2	C5	H9	120.857
C2	C5	H10	120.857	C3	C1	C4	150.000
C3	C2	C5	150.000	C3	C6	H11	120.857
C3	C6	H12	120.857	H7	C4	H8	118.286
H9	C5	H10	118.286	H11	C6	H12	118.286

All results from a given calculation for C₆H₆ (Trimethylenecycopropane)

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 C6H6 (Trimethylenecycopropane)

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

States and conformations

All results from a given calculation for C₆H₆ (Trimethylenecycopropane)