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	hartrees
Energy at 0K	-307.708876
Energy at 298.15K
HF Energy	-306.445163
Nuclear repulsion energy	314.888458

Atom	x (Å)	y (Å)
C1	1.341	1.088
C2	2.157	-0.176
C3	1.341	-1.248
C4	-1.341	-1.088
C5	-2.157	0.176
C6	-1.341	1.248
C7	0.045	0.733
C8	-0.045	-0.733
H9	1.764	2.081
H10	3.235	-0.193
H11	1.635	-2.285
H12	-1.764	-2.081
H13	-3.235	0.193
H14	-1.635	2.285

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14
C1		1.5043	2.3362	3.4532	3.6143	2.6861	1.3439	2.2880	1.0794	2.2871	3.3854	4.4365	4.6627	3.2074
C2	1.5043		1.3475	3.6143	4.3275	3.7760	2.2993	2.2706	2.2906	1.0789	2.1723	4.3591	5.4046	4.5200
C3	2.3362	1.3475		2.6861	3.7760	3.6635	2.3675	1.4779	3.3559	2.1687	1.0774	3.2145	4.7976	4.6190
C4	3.4532	3.6143	2.6861		1.5043	2.3362	2.2880	1.3439	4.4365	4.6627	3.2074	1.0794	2.2871	3.3854
C5	3.6143	4.3275	3.7760	1.5043		1.3475	2.2706	2.2993	4.3591	5.4046	4.5200	2.2906	1.0789	2.1723
C6	2.6861	3.7760	3.6635	2.3362	1.3475		1.4779	2.3675	3.2145	4.7976	4.6190	3.3559	2.1687	1.0774
C7	1.3439	2.2993	2.3675	2.2880	2.2706	1.4779		1.4688	2.1849	3.3225	3.4111	3.3451	3.3240	2.2866
C8	2.2880	2.2706	1.4779	1.3439	2.2993	2.3675	1.4688		3.3451	3.3240	2.2866	2.1849	3.3225	3.4111
H9	1.0794	2.2906	3.3559	4.4365	4.3591	3.2145	2.1849	3.3451		2.7083	4.3674	5.4562	5.3441	3.4054
H10	2.2871	1.0789	2.1687	4.6627	5.4046	4.7976	3.3225	3.3240	2.7083		2.6335	5.3441	6.4822	5.4644
H11	3.3854	2.1723	1.0774	3.2074	4.5200	4.6190	3.4111	2.2866	4.3674	2.6335		3.4054	5.4644	5.6188
H12	4.4365	4.3591	3.2145	1.0794	2.2906	3.3559	3.3451	2.1849	5.4562	5.3441	3.4054		2.7083	4.3674
H13	4.6627	5.4046	4.7976	2.2871	1.0789	2.1687	3.3240	3.3225	5.3441	6.4822	5.4644	2.7083		2.6335
H14	3.2074	4.5200	4.6190	3.3854	2.1723	1.0774	2.2866	3.4111	3.4054	5.4644	5.6188	4.3674	2.6335

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	109.887	C1	C2	H10	123.761
C1	C7	C6	144.284	C1	C7	C8	108.792
C2	C1	C7	107.531	C2	C1	H9	124.055
C2	C3	C8	106.866	C2	C3	H11	126.872
C3	C2	H10	126.352	C3	C8	C4	144.284
C3	C8	C7	106.924	C4	C5	C6	109.887
C4	C5	H13	123.761	C4	C8	C7	108.792
C5	C4	C8	107.531	C5	C4	H12	124.055
C5	C6	C7	106.866	C5	C6	H14	126.872
C6	C5	H13	126.352	C6	C7	C8	106.924
C7	C1	H9	128.413	C7	C6	H14	126.262
C8	C3	H11	126.262	C8	C4	H12	128.413

All results from a given calculation for C₈H₆ (Pentalene)

using model chemistry: CCD/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 C8H6 (Pentalene)

using model chemistry: CCD/cc-pVTZ

States and conformations

All results from a given calculation for C₈H₆ (Pentalene)