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	hartrees
Energy at 0K	-231.740018
Energy at 298.15K
HF Energy	-230.636982
Nuclear repulsion energy	190.239016

Atom	x (Å)	y (Å)
C1	0.000	0.832
C2	0.720	-0.416
C3	-0.720	-0.416
C4	0.000	2.157
C5	1.868	-1.078
C6	-1.868	-1.078
H7	-0.925	2.712
H8	0.925	2.712
H9	2.811	-0.555
H10	1.886	-2.157
H11	-1.886	-2.157
H12	-2.811	-0.555

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.4408	1.4408	1.3249	2.6717	2.6717	2.0948	2.0948	3.1342	3.5338	3.5338	3.1342
C2	1.4408		1.4408	2.6717	1.3249	2.6717	3.5338	3.1342	2.0948	2.0948	3.1342	3.5338
C3	1.4408	1.4408		2.6717	2.6717	1.3249	3.1342	3.5338	3.5338	3.1342	2.0948	2.0948
C4	1.3249	2.6717	2.6717		3.7357	3.7357	1.0783	1.0783	3.9056	4.7076	4.7076	3.9056
C5	2.6717	1.3249	2.6717	3.7357		3.7357	4.7076	3.9056	1.0783	1.0783	3.9056	4.7076
C6	2.6717	2.6717	1.3249	3.7357	3.7357		3.9056	4.7076	4.7076	3.9056	1.0783	1.0783
H7	2.0948	3.5338	3.1342	1.0783	4.7076	3.9056		1.8492	4.9622	5.6212	4.9622	3.7720
H8	2.0948	3.1342	3.5338	1.0783	3.9056	4.7076	1.8492		3.7720	4.9622	5.6212	4.9622
H9	3.1342	2.0948	3.5338	3.9056	1.0783	4.7076	4.9622	3.7720		1.8492	4.9622	5.6212
H10	3.5338	2.0948	3.1342	4.7076	1.0783	3.9056	5.6212	4.9622	1.8492		3.7720	4.9622
H11	3.5338	3.1342	2.0948	4.7076	3.9056	1.0783	4.9622	5.6212	4.9622	3.7720		1.8492
H12	3.1342	3.5338	2.0948	3.9056	4.7076	1.0783	3.7720	4.9622	5.6212	4.9622	1.8492

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	120.966	C1	C4	H8	120.966
C2	C1	C3	60.000	C2	C1	C4	150.000
C2	C3	C6	150.000	C2	C5	H9	120.966
C2	C5	H10	120.966	C3	C1	C4	150.000
C3	C2	C5	150.000	C3	C6	H11	120.966
C3	C6	H12	120.966	H7	C4	H8	118.069
H9	C5	H10	118.069	H11	C6	H12	118.069

All results from a given calculation for C₆H₆ (Trimethylenecycopropane)

using model chemistry: CCSD=FULL/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: CCSD=FULL/aug-cc-pVTZ

States and conformations

All results from a given calculation for C₆H₆ (Trimethylenecycopropane)