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	hartrees
Energy at 0K	-307.720528
Energy at 298.15K
HF Energy	-306.444764
Nuclear repulsion energy	314.602813

Atom	x (Å)	y (Å)
C1	1.342	1.090
C2	2.159	-0.174
C3	1.342	-1.248
C4	-1.342	-1.090
C5	-2.159	0.174
C6	-1.342	1.248
C7	0.044	0.734
C8	-0.044	-0.734
H9	1.765	2.084
H10	3.238	-0.191
H11	1.637	-2.285
H12	-1.765	-2.084
H13	-3.238	0.191
H14	-1.637	2.285

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14
C1		1.5055	2.3384	3.4580	3.6190	2.6886	1.3458	2.2910	1.0800	2.2885	3.3880	4.4418	4.6679	3.2093
C2	1.5055		1.3496	3.6190	4.3324	3.7791	2.3016	2.2734	2.2920	1.0794	2.1745	4.3644	5.4099	4.5227
C3	2.3384	1.3496		2.6886	3.7791	3.6655	2.3690	1.4787	3.3587	2.1713	1.0778	3.2177	4.8011	4.6212
C4	3.4580	3.6190	2.6886		1.5055	2.3384	2.2910	1.3458	4.4418	4.6679	3.2093	1.0800	2.2885	3.3880
C5	3.6190	4.3324	3.7791	1.5055		1.3496	2.2734	2.3016	4.3644	5.4099	4.5227	2.2920	1.0794	2.1745
C6	2.6886	3.7791	3.6655	2.3384	1.3496		1.4787	2.3690	3.2177	4.8011	4.6212	3.3587	2.1713	1.0778
C7	1.3458	2.3016	2.3690	2.2910	2.2734	1.4787		1.4702	2.1874	3.3252	3.4130	3.3486	3.3273	2.2873
C8	2.2910	2.2734	1.4787	1.3458	2.3016	2.3690	1.4702		3.3486	3.3273	2.2873	2.1874	3.3252	3.4130
H9	1.0800	2.2920	3.3587	4.4418	4.3644	3.2177	2.1874	3.3486		2.7098	4.3706	5.4620	5.3499	3.4079
H10	2.2885	1.0794	2.1713	4.6679	5.4099	4.8011	3.3252	3.3273	2.7098		2.6366	5.3499	6.4880	5.4676
H11	3.3880	2.1745	1.0778	3.2093	4.5227	4.6212	3.4130	2.2873	4.3706	2.6366		3.4079	5.4676	5.6212
H12	4.4418	4.3644	3.2177	1.0800	2.2920	3.3587	3.3486	2.1874	5.4620	5.3499	3.4079		2.7098	4.3706
H13	4.6679	5.4099	4.8011	2.2885	1.0794	2.1713	3.3273	3.3252	5.3499	6.4880	5.4676	2.7098		2.6366
H14	3.2093	4.5227	4.6212	3.3880	2.1745	1.0778	2.2873	3.4130	3.4079	5.4676	5.6212	4.3706	2.6366

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	109.860	C1	C2	H10	123.757
C1	C7	C6	144.280	C1	C7	C8	108.812
C2	C1	C7	107.515	C2	C1	H9	124.043
C2	C3	C8	106.904	C2	C3	H11	126.874
C3	C2	H10	126.383	C3	C8	C4	144.280
C3	C8	C7	106.908	C4	C5	C6	109.860
C4	C5	H13	123.757	C4	C8	C7	108.812
C5	C4	C8	107.515	C5	C4	H12	124.043
C5	C6	C7	106.904	C5	C6	H14	126.874
C6	C5	H13	126.383	C6	C7	C8	106.908
C7	C1	H9	128.441	C7	C6	H14	126.222
C8	C3	H11	126.222	C8	C4	H12	128.441

All results from a given calculation for C₈H₆ (Pentalene)

using model chemistry: QCISD/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: QCISD/cc-pVTZ

States and conformations

All results from a given calculation for C₈H₆ (Pentalene)