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	hartrees
Energy at 0K	-308.230788
Energy at 298.15K	-308.236488
HF Energy	-308.230788
Nuclear repulsion energy	314.699225

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3289	3114	0.00
2	A_g	3253	3081	0.00
3	A_g	3237	3066	0.00
4	A_g	1725	1633	0.00
5	A_g	1629	1543	0.00
6	A_g	1403	1329	0.00
7	A_g	1346	1274	0.00
8	A_g	1207	1143	0.00
9	A_g	1118	1059	0.00
10	A_g	972	921	0.00
11	A_g	857	812	0.00
12	A_g	719	680	0.00
13	A_g	661	626	0.00
14	A_u	952	901	2.69
15	A_u	895	848	20.33
16	A_u	752	712	83.98
17	A_u	514	486	6.46
18	A_u	301	285	1.62
19	A_u	154	146	5.21
20	B_g	952	901	0.00
21	B_g	920	871	0.00
22	B_g	802	760	0.00
23	B_g	678	642	0.00
24	B_g	548	519	0.00
25	B_u	3289	3115	13.98
26	B_u	3254	3081	12.03
27	B_u	3238	3067	12.39
28	B_u	1719	1628	30.00
29	B_u	1605	1520	16.88
30	B_u	1357	1286	17.15
31	B_u	1279	1211	18.63
32	B_u	1134	1074	37.76
33	B_u	1064	1007	12.93
34	B_u	960	909	1.89
35	B_u	845	800	8.57
36	B_u	448	424	3.59

Atom	x (Å)	y (Å)
C1	1.343	1.085
C2	2.160	-0.176
C3	1.343	-1.248
C4	-1.343	-1.085
C5	-2.160	0.176
C6	-1.343	1.248
C7	0.044	0.733
C8	-0.044	-0.733
H9	1.770	2.082
H10	3.244	-0.191
H11	1.637	-2.290
H12	-1.770	-2.082
H13	-3.244	0.191
H14	-1.637	2.290

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14
C1		1.5031	2.3330	3.4528	3.6191	2.6906	1.3460	2.2861	1.0847	2.2898	3.3877	4.4407	4.6733	3.2139
C2	1.5031		1.3479	3.6191	4.3351	3.7817	2.3035	2.2733	2.2920	1.0839	2.1775	4.3679	5.4170	4.5277
C3	2.3330	1.3479		2.6906	3.7817	3.6666	2.3687	1.4794	3.3575	2.1754	1.0825	3.2225	4.8075	4.6255
C4	3.4528	3.6191	2.6906		1.5031	2.3330	2.2861	1.3460	4.4407	4.6733	3.2139	1.0847	2.2898	3.3877
C5	3.6191	4.3351	3.7817	1.5031		1.3479	2.2733	2.3035	4.3679	5.4170	4.5277	2.2920	1.0839	2.1775
C6	2.6906	3.7817	3.6666	2.3330	1.3479		1.4794	2.3687	3.2225	4.8075	4.6255	3.3575	2.1754	1.0825
C7	1.3460	2.3035	2.3687	2.2861	2.2733	1.4794		1.4679	2.1910	3.3310	3.4166	3.3485	3.3323	2.2911
C8	2.2861	2.2733	1.4794	1.3460	2.3035	2.3687	1.4679		3.3485	3.3323	2.2911	2.1910	3.3310	3.4166
H9	1.0847	2.2920	3.3575	4.4407	4.3679	3.2225	2.1910	3.3485		2.7094	4.3741	5.4654	5.3589	3.4128
H10	2.2898	1.0839	2.1754	4.6733	5.4170	4.8075	3.3310	3.3323	2.7094		2.6439	5.3589	6.4996	5.4752
H11	3.3877	2.1775	1.0825	3.2139	4.5277	4.6255	3.4166	2.2911	4.3741	2.6439		3.4128	5.4752	5.6294
H12	4.4407	4.3679	3.2225	1.0847	2.2920	3.3575	3.3485	2.1910	5.4654	5.3589	3.4128		2.7094	4.3741
H13	4.6733	5.4170	4.8075	2.2898	1.0839	2.1754	3.3323	3.3310	5.3589	6.4996	5.4752	2.7094		2.6439
H14	3.2139	4.5277	4.6255	3.3877	2.1775	1.0825	2.2911	3.4166	3.4128	5.4752	5.6294	4.3741	2.6439

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	109.714	C1	C2	H10	123.722
C1	C7	C6	144.433	C1	C7	C8	108.597
C2	C1	C7	107.772	C2	C1	H9	123.869
C2	C3	C8	106.946	C2	C3	H11	126.917
C3	C2	H10	126.564	C3	C8	C4	144.433
C3	C8	C7	106.970	C4	C5	C6	109.714
C4	C5	H13	123.722	C4	C8	C7	108.597
C5	C4	C8	107.772	C5	C4	H12	123.869
C5	C6	C7	106.946	C5	C6	H14	126.917
C6	C5	H13	126.564	C6	C7	C8	106.970
C7	C1	H9	128.359	C7	C6	H14	126.137
C8	C3	H11	126.137	C8	C4	H12	128.359

All results from a given calculation for C₈H₆ (Pentalene)

using model chemistry: M06-2X/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	-0.213
2	C	-0.214
3	C	-0.125
4	C	-0.213
5	C	-0.214
6	C	-0.125
7	C	0.037
8	C	0.037
9	H	0.174
10	H	0.168
11	H	0.173
12	H	0.174
13	H	0.168
14	H	0.173

	x	y	z
x	16.794	1.219	0.000
y	1.219	11.621	0.000
z	0.000	0.000	4.015

<r²>	217.472
(<r²>)^1/2	14.747

All results from a given calculation for C8H6 (Pentalene)

using model chemistry: M06-2X/6-31G*

States and conformations

All results from a given calculation for C₈H₆ (Pentalene)