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	hartrees
Energy at 0K	-306.557214
Energy at 298.15K	-306.562985
HF Energy	-306.557214
Nuclear repulsion energy	313.544927

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3307	3134	0.00
2	A_g	3286	3115	0.00
3	A_g	3275	3104	0.00
4	A_g	1693	1605	0.00
5	A_g	1595	1512	0.00
6	A_g	1383	1311	0.00
7	A_g	1333	1263	0.00
8	A_g	1201	1138	0.00
9	A_g	1148	1088	0.00
10	A_g	932	883	0.00
11	A_g	852	808	0.00
12	A_g	751	712	0.00
13	A_g	664	629	0.00
14	A_u	982	931	1.87
15	A_u	916	869	31.96
16	A_u	755	715	126.97
17	A_u	529	501	13.29
18	A_u	301	285	2.70
19	A_u	151	143	11.44
20	B_g	980	929	0.00
21	B_g	932	884	0.00
22	B_g	794	752	0.00
23	B_g	675	640	0.00
24	B_g	563	534	0.00
25	B_u	3307	3134	14.24
26	B_u	3287	3115	6.66
27	B_u	3276	3105	4.64
28	B_u	1693	1605	26.71
29	B_u	1574	1492	13.56
30	B_u	1368	1296	19.09
31	B_u	1297	1229	18.22
32	B_u	1157	1096	39.85
33	B_u	1053	998	27.81
34	B_u	925	877	1.62
35	B_u	892	845	8.06
36	B_u	447	423	4.58

Atom	x (Å)	y (Å)
C1	1.345	1.088
C2	2.167	-0.174
C3	1.345	-1.250
C4	-1.345	-1.088
C5	-2.167	0.174
C6	-1.345	1.250
C7	0.042	0.733
C8	-0.042	-0.733
H9	1.765	2.083
H10	3.246	-0.189
H11	1.639	-2.287
H12	-1.765	-2.083
H13	-3.246	0.189
H14	-1.639	2.287

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14
C1		1.5056	2.3376	3.4603	3.6298	2.6959	1.3509	2.2893	1.0801	2.2897	3.3875	4.4416	4.6789	3.2164
C2	1.5056		1.3541	3.6298	4.3486	3.7904	2.3110	2.2790	2.2924	1.0790	2.1784	4.3713	5.4257	4.5325
C3	2.3376	1.3541		2.6959	3.7904	3.6730	2.3734	1.4804	3.3592	2.1769	1.0779	3.2201	4.8119	4.6279
C4	3.4603	3.6298	2.6959		1.5056	2.3376	2.2893	1.3509	4.4416	4.6789	3.2164	1.0801	2.2897	3.3875
C5	3.6298	4.3486	3.7904	1.5056		1.3541	2.2790	2.3110	4.3713	5.4257	4.5325	2.2924	1.0790	2.1784
C6	2.6959	3.7904	3.6730	2.3376	1.3541		1.4804	2.3734	3.2201	4.8119	4.6279	3.3592	2.1769	1.0779
C7	1.3509	2.3110	2.3734	2.2893	2.2790	1.4804		1.4692	2.1887	3.3345	3.4167	3.3461	3.3329	2.2889
C8	2.2893	2.2790	1.4804	1.3509	2.3110	2.3734	1.4692		3.3461	3.3329	2.2889	2.1887	3.3345	3.4167
H9	1.0801	2.2924	3.3592	4.4416	4.3713	3.2201	2.1887	3.3461		2.7121	4.3719	5.4604	5.3572	3.4100
H10	2.2897	1.0790	2.1769	4.6789	5.4257	4.8119	3.3345	3.3329	2.7121		2.6431	5.3572	6.5035	5.4768
H11	3.3875	2.1784	1.0779	3.2164	4.5325	4.6279	3.4167	2.2889	4.3719	2.6431		3.4100	5.4768	5.6274
H12	4.4416	4.3713	3.2201	1.0801	2.2924	3.3592	3.3461	2.1887	5.4604	5.3572	3.4100		2.7121	4.3719
H13	4.6789	5.4257	4.8119	2.2897	1.0790	2.1769	3.3329	3.3345	5.3572	6.5035	5.4768	2.7121		2.6431
H14	3.2164	4.5325	4.6279	3.3875	2.1784	1.0779	2.2889	3.4167	3.4100	5.4768	5.6274	4.3719	2.6431

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	109.545	C1	C2	H10	123.887
C1	C7	C6	144.373	C1	C7	C8	108.472
C2	C1	C7	107.880	C2	C1	H9	124.061
C2	C3	C8	106.948	C2	C3	H11	126.832
C3	C2	H10	126.568	C3	C8	C4	144.373
C3	C8	C7	107.155	C4	C5	C6	109.545
C4	C5	H13	123.887	C4	C8	C7	108.472
C5	C4	C8	107.880	C5	C4	H12	124.061
C5	C6	C7	106.948	C5	C6	H14	126.832
C6	C5	H13	126.568	C6	C7	C8	107.155
C7	C1	H9	128.059	C7	C6	H14	126.220
C8	C3	H11	126.220	C8	C4	H12	128.059

All results from a given calculation for C₈H₆ (Pentalene)

using model chemistry: wB97X-D/3-21G*

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	-0.242
2	C	-0.236
3	C	-0.192
4	C	-0.242
5	C	-0.236
6	C	-0.192
7	C	0.005
8	C	0.005
9	H	0.223
10	H	0.222
11	H	0.221
12	H	0.223
13	H	0.222
14	H	0.221

	x	y	z
x	16.063	1.350	0.000
y	1.350	10.991	0.000
z	0.000	0.000	2.981

<r²>	218.809
(<r²>)^1/2	14.792

All results from a given calculation for C8H6 (Pentalene)

using model chemistry: wB97X-D/3-21G*

States and conformations

All results from a given calculation for C₈H₆ (Pentalene)