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	hartrees
Energy at 0K	-308.046344
Energy at 298.15K
HF Energy	-308.046344
Nuclear repulsion energy	314.895813

Atom	x (Å)	y (Å)
C1	1.343	1.090
C2	2.162	-0.163
C3	1.343	-1.239
C4	-1.343	-1.090
C5	-2.162	0.163
C6	-1.343	1.239
C7	0.041	0.730
C8	-0.041	-0.730
H9	1.766	2.089
H10	3.247	-0.175
H11	1.639	-2.281
H12	-1.766	-2.089
H13	-3.247	0.175
H14	-1.639	2.281

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14
C1		1.4972	2.3291	3.4586	3.6256	2.6899	1.3511	2.2856	1.0852	2.2858	3.3837	4.4461	4.6798	3.2114
C2	1.4972		1.3527	3.6256	4.3372	3.7756	2.3022	2.2746	2.2869	1.0844	2.1813	4.3750	5.4198	4.5199
C3	2.3291	1.3527		2.6899	3.7756	3.6549	2.3609	1.4743	3.3552	2.1812	1.0830	3.2228	4.8027	4.6139
C4	3.4586	3.6256	2.6899		1.4972	2.3291	2.2856	1.3511	4.4461	4.6798	3.2114	1.0852	2.2858	3.3837
C5	3.6256	4.3372	3.7756	1.4972		1.3527	2.2746	2.3022	4.3750	5.4198	4.5199	2.2869	1.0844	2.1813
C6	2.6899	3.7756	3.6549	2.3291	1.3527		1.4743	2.3609	3.2228	4.8027	4.6139	3.3552	2.1812	1.0830
C7	1.3511	2.3022	2.3609	2.2856	2.2746	1.4743		1.4617	2.1965	3.3315	3.4090	3.3479	3.3338	2.2867
C8	2.2856	2.2746	1.4743	1.3511	2.3022	2.3609	1.4617		3.3479	3.3338	2.2867	2.1965	3.3315	3.4090
H9	1.0852	2.2869	3.3552	4.4461	4.3750	3.2228	2.1965	3.3479		2.7053	4.3718	5.4708	5.3657	3.4109
H10	2.2858	1.0844	2.1812	4.6798	5.4198	4.8027	3.3315	3.3338	2.7053		2.6492	5.3657	6.5030	5.4688
H11	3.3837	2.1813	1.0830	3.2114	4.5199	4.6139	3.4090	2.2867	4.3718	2.6492		3.4109	5.4688	5.6181
H12	4.4461	4.3750	3.2228	1.0852	2.2869	3.3552	3.3479	2.1965	5.4708	5.3657	3.4109		2.7053	4.3718
H13	4.6798	5.4198	4.8027	2.2858	1.0844	2.1812	3.3338	3.3315	5.3657	6.5030	5.4688	2.7053		2.6492
H14	3.2114	4.5199	4.6139	3.3837	2.1813	1.0830	2.2867	3.4090	3.4109	5.4688	5.6181	4.3718	2.6492

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	109.517	C1	C2	H10	123.816
C1	C7	C6	144.325	C1	C7	C8	108.628
C2	C1	C7	107.742	C2	C1	H9	123.859
C2	C3	C8	107.067	C2	C3	H11	126.812
C3	C2	H10	126.667	C3	C8	C4	144.325
C3	C8	C7	107.047	C4	C5	C6	109.517
C4	C5	H13	123.816	C4	C8	C7	108.628
C5	C4	C8	107.742	C5	C4	H12	123.859
C5	C6	C7	107.067	C5	C6	H14	126.812
C6	C5	H13	126.667	C6	C7	C8	107.047
C7	C1	H9	128.399	C7	C6	H14	126.121
C8	C3	H11	126.121	C8	C4	H12	128.399

Number	Element	Mulliken
1	C	-0.094
2	C	-0.104
3	C	-0.263
4	C	-0.094
5	C	-0.104
6	C	-0.263
7	C	-0.026
8	C	-0.026
9	H	0.164
10	H	0.160
11	H	0.163
12	H	0.164
13	H	0.160
14	H	0.163

All results from a given calculation for C₈H₆ (Pentalene)

using model chemistry: HSEh1PBE/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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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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	x	y	z
x	19.059	1.070	0.000
y	1.070	13.167	0.000
z	0.000	0.000	7.450

<r²>	217.901
(<r²>)^1/2	14.761

All results from a given calculation for C8H6 (Pentalene)

using model chemistry: HSEh1PBE/6-31+G**

States and conformations

All results from a given calculation for C₈H₆ (Pentalene)