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	hartrees
Energy at 0K	-308.350780
Energy at 298.15K	-308.356418
HF Energy	-308.350780
Nuclear repulsion energy	315.626987

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3268	3121	0.00
2	A_g	3249	3103	0.00
3	A_g	3240	3094	0.00
4	A_g	1701	1624	0.00
5	A_g	1602	1529	0.00
6	A_g	1392	1330	0.00
7	A_g	1333	1273	0.00
8	A_g	1199	1145	0.00
9	A_g	1112	1062	0.00
10	A_g	958	915	0.00
11	A_g	856	818	0.00
12	A_g	724	692	0.00
13	A_g	661	632	0.00
14	A_u	932	890	3.34
15	A_u	888	848	26.20
16	A_u	720	687	111.53
17	A_u	501	478	5.71
18	A_u	295	282	2.71
19	A_u	124	118	6.55
20	B_g	938	895	0.00
21	B_g	908	868	0.00
22	B_g	768	733	0.00
23	B_g	650	621	0.00
24	B_g	548	523	0.00
25	B_u	3268	3121	18.28
26	B_u	3250	3103	14.92
27	B_u	3241	3096	5.52
28	B_u	1696	1620	37.10
29	B_u	1579	1508	24.22
30	B_u	1347	1286	18.71
31	B_u	1275	1218	18.08
32	B_u	1125	1074	45.59
33	B_u	1055	1007	15.07
34	B_u	948	905	2.49
35	B_u	857	818	9.71
36	B_u	444	424	4.25

Atom	x (Å)	y (Å)
C1	1.336	1.075
C2	2.151	-0.174
C3	1.336	-1.244
C4	-1.336	-1.075
C5	-2.151	0.174
C6	-1.336	1.244
C7	0.039	0.726
C8	-0.039	-0.726
H9	1.756	2.071
H10	3.231	-0.192
H11	1.632	-2.281
H12	-1.756	-2.071
H13	-3.231	0.192
H14	-1.632	2.281

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14
C1		1.4915	2.3189	3.4298	3.6012	2.6773	1.3431	2.2658	1.0813	2.2791	3.3695	4.4117	4.6513	3.2034
C2	1.4915		1.3445	3.6012	4.3155	3.7639	2.2952	2.2582	2.2800	1.0801	2.1701	4.3432	5.3938	4.5095
C3	2.3189	1.3445		2.6773	3.7639	3.6505	2.3579	1.4695	3.3417	2.1672	1.0789	3.2010	4.7869	4.6079
C4	3.4298	3.6012	2.6773		1.4915	2.3189	2.2658	1.3431	4.4117	4.6513	3.2034	1.0813	2.2791	3.3695
C5	3.6012	4.3155	3.7639	1.4915		1.3445	2.2582	2.2952	4.3432	5.3938	4.5095	2.2800	1.0801	2.1701
C6	2.6773	3.7639	3.6505	2.3189	1.3445		1.4695	2.3579	3.2010	4.7869	4.6079	3.3417	2.1672	1.0789
C7	1.3431	2.2952	2.3579	2.2658	2.2582	1.4695		1.4533	2.1816	3.3206	3.4026	3.3237	3.3132	2.2830
C8	2.2658	2.2582	1.4695	1.3431	2.2952	2.3579	1.4533		3.3237	3.3132	2.2830	2.1816	3.3206	3.4026
H9	1.0813	2.2800	3.3417	4.4117	4.3432	3.2010	2.1816	3.3237		2.7010	4.3546	5.4314	5.3294	3.3944
H10	2.2791	1.0801	2.1672	4.6513	5.3938	4.7869	3.3206	3.3132	2.7010		2.6313	5.3294	6.4726	5.4550
H11	3.3695	2.1701	1.0789	3.2034	4.5095	4.6079	3.4026	2.2830	4.3546	2.6313		3.3944	5.4550	5.6096
H12	4.4117	4.3432	3.2010	1.0813	2.2800	3.3417	3.3237	2.1816	5.4314	5.3294	3.3944		2.7010	4.3546
H13	4.6513	5.3938	4.7869	2.2791	1.0801	2.1672	3.3132	3.3206	5.3294	6.4726	5.4550	2.7010		2.6313
H14	3.2034	4.5095	4.6079	3.3695	2.1701	1.0789	2.2830	3.4026	3.3944	5.4550	5.6096	4.3546	2.6313

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	109.593	C1	C2	H10	124.030
C1	C7	C6	144.269	C1	C7	C8	108.179
C2	C1	C7	108.021	C2	C1	H9	124.025
C2	C3	C8	106.655	C2	C3	H11	126.794
C3	C2	H10	126.377	C3	C8	C4	144.269
C3	C8	C7	107.553	C4	C5	C6	109.593
C4	C5	H13	124.030	C4	C8	C7	108.179
C5	C4	C8	108.021	C5	C4	H12	124.025
C5	C6	C7	106.655	C5	C6	H14	126.794
C6	C5	H13	126.377	C6	C7	C8	107.553
C7	C1	H9	127.955	C7	C6	H14	126.551
C8	C3	H11	126.551	C8	C4	H12	127.955

All results from a given calculation for C₈H₆ (Pentalene)

using model chemistry: wB97X-D/TZVP

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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Number	Element	Mulliken
1	C	-0.070
2	C	-0.117
3	C	-0.221
4	C	-0.070
5	C	-0.117
6	C	-0.221
7	C	0.007
8	C	0.007
9	H	0.134
10	H	0.136
11	H	0.132
12	H	0.134
13	H	0.136
14	H	0.132

	x	y	z
x	18.152	1.346	0.000
y	1.346	12.625	0.000
z	0.000	0.000	6.905

<r²>	216.751
(<r²>)^1/2	14.722

All results from a given calculation for C8H6 (Pentalene)

using model chemistry: wB97X-D/TZVP

States and conformations

All results from a given calculation for C₈H₆ (Pentalene)