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	hartrees
Energy at 0K	-307.392723
Energy at 298.15K	-307.398094
HF Energy	-306.341576
Nuclear repulsion energy	314.573127

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3287	3097	0.00
2	A_g	3266	3077	0.00
3	A_g	3250	3062	0.00
4	A_g	1660	1564	0.00
5	A_g	1578	1487	0.00
6	A_g	1420	1338	0.00
7	A_g	1352	1273	0.00
8	A_g	1221	1151	0.00
9	A_g	1134	1068	0.00
10	A_g	996	939	0.00
11	A_g	871	821	0.00
12	A_g	724	682	0.00
13	A_g	667	628	0.00
14	A_u	833	785	9.23
15	A_u	789	743	21.84
16	A_u	688	649	89.93
17	A_u	456	430	1.84
18	A_u	293	276	1.68
19	A_u	109	103	4.35
20	B_g	869	819	0.00
21	B_g	819	772	0.00
22	B_g	720	678	0.00
23	B_g	612	576	0.00
24	B_g	515	485	0.00
25	B_u	3287	3097	22.46
26	B_u	3266	3077	8.95
27	B_u	3251	3063	13.55
28	B_u	1657	1561	27.84
29	B_u	1549	1459	9.50
30	B_u	1371	1292	16.98
31	B_u	1298	1223	17.59
32	B_u	1156	1089	35.16
33	B_u	1076	1014	5.65
34	B_u	982	926	3.86
35	B_u	853	804	5.17
36	B_u	450	424	3.36

Atom	x (Å)	y (Å)
C1	1.344	1.095
C2	2.164	-0.156
C3	1.344	-1.238
C4	-1.344	-1.095
C5	-2.164	0.156
C6	-1.344	1.238
C7	0.038	0.730
C8	-0.038	-0.730
H9	1.766	2.096
H10	3.249	-0.165
H11	1.643	-2.280
H12	-1.766	-2.096
H13	-3.249	0.165
H14	-1.643	2.280

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14
C1		1.4955	2.3328	3.4669	3.6312	2.6913	1.3559	2.2892	1.0868	2.2845	3.3884	4.4562	4.6863	3.2131
C2	1.4955		1.3578	3.6312	4.3388	3.7742	2.3031	2.2754	2.2867	1.0856	2.1875	4.3832	5.4226	4.5192
C3	2.3328	1.3578		2.6913	3.7742	3.6540	2.3619	1.4719	3.3607	2.1868	1.0844	3.2265	4.8026	4.6147
C4	3.4669	3.6312	2.6913		1.4955	2.3328	2.2892	1.3559	4.4562	4.6863	3.2131	1.0868	2.2845	3.3884
C5	3.6312	4.3388	3.7742	1.4955		1.3578	2.2754	2.3031	4.3832	5.4226	4.5192	2.2867	1.0856	2.1875
C6	2.6913	3.7742	3.6540	2.3328	1.3578		1.4719	2.3619	3.2265	4.8026	4.6147	3.3607	2.1868	1.0844
C7	1.3559	2.3031	2.3619	2.2892	2.2754	1.4719		1.4625	2.2031	3.3339	3.4115	3.3533	3.3355	2.2862
C8	2.2892	2.2754	1.4719	1.3559	2.3031	2.3619	1.4625		3.3533	3.3355	2.2862	2.2031	3.3339	3.4115
H9	1.0868	2.2867	3.3607	4.4562	4.3832	3.2265	2.2031	3.3533		2.7042	4.3782	5.4825	5.3747	3.4141
H10	2.2845	1.0856	2.1868	4.6863	5.4226	4.8026	3.3339	3.3355	2.7042		2.6561	5.3747	6.5071	5.4692
H11	3.3884	2.1875	1.0844	3.2131	4.5192	4.6147	3.4115	2.2862	4.3782	2.6561		3.4141	5.4692	5.6206
H12	4.4562	4.3832	3.2265	1.0868	2.2867	3.3607	3.3533	2.2031	5.4825	5.3747	3.4141		2.7042	4.3782
H13	4.6863	5.4226	4.8026	2.2845	1.0856	2.1868	3.3355	3.3339	5.3747	6.5071	5.4692	2.7042		2.6561
H14	3.2131	4.5192	4.6147	3.3884	2.1875	1.0844	2.2862	3.4115	3.4141	5.4692	5.6206	4.3782	2.6561

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	109.594	C1	C2	H10	123.748
C1	C7	C6	144.223	C1	C7	C8	108.576
C2	C1	C7	107.646	C2	C1	H9	123.861
C2	C3	C8	106.982	C2	C3	H11	126.842
C3	C2	H10	126.657	C3	C8	C4	144.223
C3	C8	C7	107.201	C4	C5	C6	109.594
C4	C5	H13	123.748	C4	C8	C7	108.576
C5	C4	C8	107.646	C5	C4	H12	123.861
C5	C6	C7	106.982	C5	C6	H14	126.842
C6	C5	H13	126.657	C6	C7	C8	107.201
C7	C1	H9	128.493	C7	C6	H14	126.176
C8	C3	H11	126.176	C8	C4	H12	128.493

All results from a given calculation for C₈H₆ (Pentalene)

using model chemistry: MP2=FULL/6-31G*

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: MP2=FULL/6-31G*

States and conformations

All results from a given calculation for C₈H₆ (Pentalene)