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	hartrees
Energy at 0K	-307.241546
Energy at 298.15K	-307.247448
HF Energy	-306.399453
Nuclear repulsion energy	315.854493

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3361	3122	0.00
2	A_g	3338	3101	0.00
3	A_g	3327	3091	0.00
4	A_g	1789	1662	0.00
5	A_g	1691	1571	0.00
6	A_g	1460	1356	0.00
7	A_g	1410	1310	0.00
8	A_g	1257	1167	0.00
9	A_g	1169	1086	0.00
10	A_g	1006	935	0.00
11	A_g	890	827	0.00
12	A_g	752	699	0.00
13	A_g	686	637	0.00
14	A_u	957	889	0.08
15	A_u	915	851	35.58
16	A_u	765	711	114.45
17	A_u	519	482	7.07
18	A_u	307	286	3.52
19	A_u	160	149	7.97
20	B_g	971	902	0.00
21	B_g	936	869	0.00
22	B_g	811	753	0.00
23	B_g	683	635	0.00
24	B_g	558	518	0.00
25	B_u	3360	3122	27.79
26	B_u	3338	3102	26.36
27	B_u	3328	3092	10.29
28	B_u	1781	1654	18.36
29	B_u	1659	1542	20.37
30	B_u	1418	1318	19.32
31	B_u	1335	1240	17.62
32	B_u	1182	1098	32.90
33	B_u	1101	1023	16.10
34	B_u	994	923	0.49
35	B_u	884	822	8.48
36	B_u	467	434	4.00

Atom	x (Å)	y (Å)
C1	1.336	1.080
C2	2.148	-0.182
C3	1.336	-1.247
C4	-1.336	-1.080
C5	-2.148	0.182
C6	-1.336	1.247
C7	0.046	0.730
C8	-0.046	-0.730
H9	1.761	2.070
H10	3.225	-0.200
H11	1.629	-2.282
H12	-1.761	-2.070
H13	-3.225	0.200
H14	-1.629	2.282

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14
C1		1.5009	2.3273	3.4357	3.5982	2.6772	1.3368	2.2773	1.0776	2.2822	3.3749	4.4176	4.6452	3.1995
C2	1.5009		1.3398	3.5982	4.3123	3.7662	2.2923	2.2616	2.2853	1.0770	2.1635	4.3416	5.3873	4.5102
C3	2.3273	1.3398		2.6772	3.7662	3.6556	2.3615	1.4752	3.3446	2.1600	1.0756	3.2046	4.7855	4.6097
C4	3.4357	3.5982	2.6772		1.5009	2.3273	2.2773	1.3368	4.4176	4.6452	3.1995	1.0776	2.2822	3.3749
C5	3.5982	4.3123	3.7662	1.5009		1.3398	2.2616	2.2923	4.3416	5.3873	4.5102	2.2853	1.0770	2.1635
C6	2.6772	3.7662	3.6556	2.3273	1.3398		1.4752	2.3615	3.2046	4.7855	4.6097	3.3446	2.1600	1.0756
C7	1.3368	2.2923	2.3615	2.2773	2.2616	1.4752		1.4637	2.1766	3.3130	3.4034	3.3328	3.3136	2.2831
C8	2.2773	2.2616	1.4752	1.3368	2.2923	2.3615	1.4637		3.3328	3.3136	2.2831	2.1766	3.3130	3.4034
H9	1.0776	2.2853	3.3446	4.4176	4.3416	3.2046	2.1766	3.3328		2.7016	4.3544	5.4358	5.3255	3.3968
H10	2.2822	1.0770	2.1600	4.6452	5.3873	4.7855	3.3130	3.3136	2.7016		2.6234	5.3255	6.4629	5.4523
H11	3.3749	2.1635	1.0756	3.1995	4.5102	4.6097	3.4034	2.2831	4.3544	2.6234		3.3968	5.4523	5.6080
H12	4.4176	4.3416	3.2046	1.0776	2.2853	3.3446	3.3328	2.1766	5.4358	5.3255	3.3968		2.7016	4.3544
H13	4.6452	5.3873	4.7855	2.2822	1.0770	2.1600	3.3136	3.3130	5.3255	6.4629	5.4523	2.7016		2.6234
H14	3.1995	4.5102	4.6097	3.3749	2.1635	1.0756	2.2831	3.4034	3.3968	5.4523	5.6080	4.3544	2.6234

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	109.894	C1	C2	H10	123.745
C1	C7	C6	144.330	C1	C7	C8	108.731
C2	C1	C7	107.618	C2	C1	H9	123.986
C2	C3	C8	106.818	C2	C3	H11	126.859
C3	C2	H10	126.361	C3	C8	C4	144.330
C3	C8	C7	106.938	C4	C5	C6	109.894
C4	C5	H13	123.745	C4	C8	C7	108.731
C5	C4	C8	107.618	C5	C4	H12	123.986
C5	C6	C7	106.818	C5	C6	H14	126.859
C6	C5	H13	126.361	C6	C7	C8	106.938
C7	C1	H9	128.396	C7	C6	H14	126.323
C8	C3	H11	126.323	C8	C4	H12	128.396

All results from a given calculation for C₈H₆ (Pentalene)

using model chemistry: CID/6-311G*

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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All results from a given calculation for C8H6 (Pentalene)

using model chemistry: CID/6-311G*

States and conformations

All results from a given calculation for C₈H₆ (Pentalene)