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	hartrees
Energy at 0K	-308.257961
Energy at 298.15K	-308.263631
HF Energy	-308.257961
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3285	3116	0.00
2	A_g	3265	3097	0.00
3	A_g	3256	3089	0.00
4	A_g	1717	1629	0.00
5	A_g	1623	1539	0.00
6	A_g	1410	1337	0.00
7	A_g	1347	1278	0.00
8	A_g	1211	1149	0.00
9	A_g	1120	1063	0.00
10	A_g	970	920	0.00
11	A_g	858	814	0.00
12	A_g	719	682	0.00
13	A_g	662	628	0.00
14	A_u	938	890	3.82
15	A_u	888	842	20.42
16	A_u	730	693	87.24
17	A_u	515	488	6.81
18	A_u	300	284	2.01
19	A_u	150	142	5.40
20	B_g	934	886	0.00
21	B_g	916	869	0.00
22	B_g	794	753	0.00
23	B_g	665	631	0.00
24	B_g	553	524	0.00
25	B_u	3284	3115	32.67
26	B_u	3266	3098	26.01
27	B_u	3257	3090	6.43
28	B_u	1715	1626	32.70
29	B_u	1598	1515	17.70
30	B_u	1361	1291	17.77
31	B_u	1288	1222	19.14
32	B_u	1135	1077	40.64
33	B_u	1061	1007	13.70
34	B_u	960	910	2.18
35	B_u	849	805	9.54
36	B_u	446	423	3.94

Atom	x (Å)	y (Å)
C1	1.339	1.078
C2	2.156	-0.173
C3	1.339	-1.246
C4	-1.339	-1.078
C5	-2.156	0.173
C6	-1.339	1.246
C7	0.038	0.727
C8	-0.038	-0.727
H9	1.761	2.077
H10	3.239	-0.188
H11	1.636	-2.287
H12	-1.761	-2.077
H13	-3.239	0.188
H14	-1.636	2.287

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14
C1		1.4939	2.3244	3.4389	3.6111	2.6842	1.3476	2.2711	1.0843	2.2834	3.3781	4.4237	4.6645	3.2113
C2	1.4939		1.3490	3.6111	4.3265	3.7729	2.3013	2.2636	2.2842	1.0832	2.1774	4.3559	5.4078	4.5198
C3	2.3244	1.3490		2.6842	3.7729	3.6593	2.3640	1.4723	3.3500	2.1746	1.0820	3.2101	4.7984	4.6190
C4	3.4389	3.6111	2.6842		1.4939	2.3244	2.2711	1.3476	4.4237	4.6645	3.2113	1.0843	2.2834	3.3781
C5	3.6111	4.3265	3.7729	1.4939		1.3490	2.2636	2.3013	4.3559	5.4078	4.5198	2.2842	1.0832	2.1774
C6	2.6842	3.7729	3.6593	2.3244	1.3490		1.4723	2.3640	3.2101	4.7984	4.6190	3.3500	2.1746	1.0820
C7	1.3476	2.3013	2.3640	2.2711	2.2636	1.4723		1.4567	2.1887	3.3295	3.4113	3.3321	3.3217	2.2879
C8	2.2711	2.2636	1.4723	1.3476	2.3013	2.3640	1.4567		3.3321	3.3217	2.2879	2.1887	3.3295	3.4113
H9	1.0843	2.2842	3.3500	4.4237	4.3559	3.2101	2.1887	3.3321		2.7050	4.3658	5.4465	5.3454	3.4034
H10	2.2834	1.0832	2.1746	4.6645	5.4078	4.7984	3.3295	3.3217	2.7050		2.6412	5.3454	6.4898	5.4675
H11	3.3781	2.1774	1.0820	3.2113	4.5198	4.6190	3.4113	2.2879	4.3658	2.6412		3.4034	5.4675	5.6233
H12	4.4237	4.3559	3.2101	1.0843	2.2842	3.3500	3.3321	2.1887	5.4465	5.3454	3.4034		2.7050	4.3658
H13	4.6645	5.4078	4.7984	2.2834	1.0832	2.1746	3.3217	3.3295	5.3454	6.4898	5.4675	2.7050		2.6412
H14	3.2113	4.5198	4.6190	3.3781	2.1774	1.0820	2.2879	3.4113	3.4034	5.4675	5.6233	4.3658	2.6412

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	109.587	C1	C2	H10	123.976
C1	C7	C6	144.272	C1	C7	C8	108.103
C2	C1	C7	108.059	C2	C1	H9	123.961
C2	C3	C8	106.626	C2	C3	H11	126.850
C3	C2	H10	126.436	C3	C8	C4	144.272
C3	C8	C7	107.625	C4	C5	C6	109.587
C4	C5	H13	123.976	C4	C8	C7	108.103
C5	C4	C8	108.059	C5	C4	H12	123.961
C5	C6	C7	106.626	C5	C6	H14	126.850
C6	C5	H13	126.436	C6	C7	C8	107.625
C7	C1	H9	127.980	C7	C6	H14	126.524
C8	C3	H11	126.524	C8	C4	H12	127.980

All results from a given calculation for C₈H₆ (Pentalene)

using model chemistry: wB97X-D/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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Number	Element	Mulliken
1	C	-0.223
2	C	-0.216
3	C	-0.145
4	C	-0.223
5	C	-0.216
6	C	-0.145
7	C	0.059
8	C	0.059
9	H	0.178
10	H	0.171
11	H	0.176
12	H	0.178
13	H	0.171
14	H	0.176

	x	y	z
x	17.003	1.256	0.000
y	1.256	11.687	0.000
z	0.000	0.000	4.021

<r²>	216.965
(<r²>)^1/2	14.730

All results from a given calculation for C8H6 (Pentalene)

using model chemistry: wB97X-D/6-31G*

States and conformations

All results from a given calculation for C₈H₆ (Pentalene)