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	hartrees
Energy at 0K	-307.436357
Energy at 298.15K
HF Energy	-306.355359
Nuclear repulsion energy	314.289639

Atom	x (Å)	y (Å)
C1	1.345	1.092
C2	2.162	-0.172
C3	1.345	-1.250
C4	-1.345	-1.092
C5	-2.162	0.172
C6	-1.345	1.250
C7	0.043	0.735
C8	-0.043	-0.735
H9	1.769	2.085
H10	3.241	-0.186
H11	1.639	-2.286
H12	-1.769	-2.085
H13	-3.241	0.186
H14	-1.639	2.286

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14
C1		1.5054	2.3423	3.4648	3.6254	2.6937	1.3495	2.2946	1.0795	2.2865	3.3915	4.4485	4.6740	3.2137
C2	1.5054		1.3530	3.6254	4.3376	3.7838	2.3045	2.2760	2.2907	1.0787	2.1782	4.3717	5.4144	4.5267
C3	2.3423	1.3530		2.6937	3.7838	3.6716	2.3733	1.4804	3.3618	2.1744	1.0775	3.2235	4.8046	4.6269
C4	3.4648	3.6254	2.6937		1.5054	2.3423	2.2946	1.3495	4.4485	4.6740	3.2137	1.0795	2.2865	3.3915
C5	3.6254	4.3376	3.7838	1.5054		1.3530	2.2760	2.3045	4.3717	5.4144	4.5267	2.2907	1.0787	2.1782
C6	2.6937	3.7838	3.6716	2.3423	1.3530		1.4804	2.3733	3.2235	4.8046	4.6269	3.3618	2.1744	1.0775
C7	1.3495	2.3045	2.3733	2.2946	2.2760	1.4804		1.4723	2.1910	3.3272	3.4168	3.3519	3.3295	2.2886
C8	2.2946	2.2760	1.4804	1.3495	2.3045	2.3733	1.4723		3.3519	3.3295	2.2886	2.1910	3.3272	3.4168
H9	1.0795	2.2907	3.3618	4.4485	4.3717	3.2235	2.1910	3.3519		2.7057	4.3732	5.4685	5.3575	3.4140
H10	2.2865	1.0787	2.1744	4.6740	5.4144	4.8046	3.3272	3.3295	2.7057		2.6416	5.3575	6.4918	5.4701
H11	3.3915	2.1782	1.0775	3.2137	4.5267	4.6269	3.4168	2.2886	4.3732	2.6416		3.4140	5.4701	5.6264
H12	4.4485	4.3717	3.2235	1.0795	2.2907	3.3618	3.3519	2.1910	5.4685	5.3575	3.4140		2.7057	4.3732
H13	4.6740	5.4144	4.8046	2.2865	1.0787	2.1744	3.3295	3.3272	5.3575	6.4918	5.4701	2.7057		2.6416
H14	3.2137	4.5267	4.6269	3.3915	2.1782	1.0775	2.2886	3.4168	3.4140	5.4701	5.6264	4.3732	2.6416

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	109.945	C1	C2	H10	123.617
C1	C7	C6	144.278	C1	C7	C8	108.735
C2	C1	C7	107.525	C2	C1	H9	123.965
C2	C3	C8	106.808	C2	C3	H11	126.966
C3	C2	H10	126.438	C3	C8	C4	144.278
C3	C8	C7	106.988	C4	C5	C6	109.945
C4	C5	H13	123.617	C4	C8	C7	108.735
C5	C4	C8	107.525	C5	C4	H12	123.965
C5	C6	C7	106.808	C5	C6	H14	126.966
C6	C5	H13	126.438	C6	C7	C8	106.988
C7	C1	H9	128.510	C7	C6	H14	126.226
C8	C3	H11	126.226	C8	C4	H12	128.510

All results from a given calculation for C₈H₆ (Pentalene)

using model chemistry: MP3/6-31+G**

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 C8H6 (Pentalene)

using model chemistry: MP3/6-31+G**

States and conformations

All results from a given calculation for C₈H₆ (Pentalene)