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	hartrees
Energy at 0K	-231.526862
Energy at 298.15K
HF Energy	-230.581395
Nuclear repulsion energy	189.370564

Atom	x (Å)	y (Å)
C1	0.000	0.837
C2	0.725	-0.418
C3	-0.725	-0.418
C4	0.000	2.166
C5	1.876	-1.083
C6	-1.876	-1.083
H7	-0.927	2.726
H8	0.927	2.726
H9	2.825	-0.560
H10	1.897	-2.166
H11	-1.897	-2.166
H12	-2.825	-0.560

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.4490	1.4490	1.3294	2.6839	2.6839	2.1048	2.1048	3.1510	3.5519	3.5519	3.1510
C2	1.4490		1.4490	2.6839	1.3294	2.6839	3.5519	3.1510	2.1048	2.1048	3.1510	3.5519
C3	1.4490	1.4490		2.6839	2.6839	1.3294	3.1510	3.5519	3.5519	3.1510	2.1048	2.1048
C4	1.3294	2.6839	2.6839		3.7516	3.7516	1.0833	1.0833	3.9256	4.7294	4.7294	3.9256
C5	2.6839	1.3294	2.6839	3.7516		3.7516	4.7294	3.9256	1.0833	1.0833	3.9256	4.7294
C6	2.6839	2.6839	1.3294	3.7516	3.7516		3.9256	4.7294	4.7294	3.9256	1.0833	1.0833
H7	2.1048	3.5519	3.1510	1.0833	4.7294	3.9256		1.8544	4.9876	5.6491	4.9876	3.7948
H8	2.1048	3.1510	3.5519	1.0833	3.9256	4.7294	1.8544		3.7948	4.9876	5.6491	4.9876
H9	3.1510	2.1048	3.5519	3.9256	1.0833	4.7294	4.9876	3.7948		1.8544	4.9876	5.6491
H10	3.5519	2.1048	3.1510	4.7294	1.0833	3.9256	5.6491	4.9876	1.8544		3.7948	4.9876
H11	3.5519	3.1510	2.1048	4.7294	3.9256	1.0833	4.9876	5.6491	4.9876	3.7948		1.8544
H12	3.1510	3.5519	2.1048	3.9256	4.7294	1.0833	3.7948	4.9876	5.6491	4.9876	1.8544

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	121.141	C1	C4	H8	121.141
C2	C1	C3	60.000	C2	C1	C4	150.000
C2	C3	C6	150.000	C2	C5	H9	121.141
C2	C5	H10	121.141	C3	C1	C4	150.000
C3	C2	C5	150.000	C3	C6	H11	121.141
C3	C6	H12	121.141	H7	C4	H8	117.719
H9	C5	H10	117.719	H11	C6	H12	117.719

All results from a given calculation for C₆H₆ (Trimethylenecycopropane)

using model chemistry: QCISD/6-31G(2df,p)

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/6-31G(2df,p)

States and conformations

All results from a given calculation for C₆H₆ (Trimethylenecycopropane)