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	hartrees
Energy at 0K	-308.369303
Energy at 298.15K	-308.374966
HF Energy	-308.369303
Nuclear repulsion energy	314.172566

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3255	3125	0.00
2	A_g	3233	3105	0.00
3	A_g	3220	3092	0.00
4	A_g	1668	1602	0.00
5	A_g	1573	1510	0.00
6	A_g	1397	1341	0.00
7	A_g	1329	1277	0.00
8	A_g	1203	1155	0.00
9	A_g	1120	1076	0.00
10	A_g	959	921	0.00
11	A_g	852	818	0.00
12	A_g	711	683	0.00
13	A_g	656	630	0.00
14	A_u	921	884	5.88
15	A_u	876	842	12.46
16	A_u	726	697	74.16
17	A_u	514	494	6.24
18	A_u	300	288	1.04
19	A_u	165	159	4.06
20	B_g	920	883	0.00
21	B_g	910	874	0.00
22	B_g	796	764	0.00
23	B_g	668	642	0.00
24	B_g	552	530	0.00
25	B_u	3254	3125	33.95
26	B_u	3234	3106	22.37
27	B_u	3221	3093	16.63
28	B_u	1665	1599	46.51
29	B_u	1557	1495	12.65
30	B_u	1357	1303	16.01
31	B_u	1283	1232	17.07
32	B_u	1134	1089	38.31
33	B_u	1058	1016	11.74
34	B_u	952	914	5.34
35	B_u	849	815	9.31
36	B_u	447	430	3.34

Atom	x (Å)	y (Å)
C1	1.346	1.090
C2	2.168	-0.169
C3	1.346	-1.245
C4	-1.346	-1.090
C5	-2.168	0.169
C6	-1.346	1.245
C7	0.042	0.733
C8	-0.042	-0.733
H9	1.772	2.089
H10	3.253	-0.181
H11	1.641	-2.287
H12	-1.772	-2.089
H13	-3.253	0.181
H14	-1.641	2.287

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14
C1		1.5034	2.3348	3.4644	3.6329	2.6969	1.3523	2.2912	1.0857	2.2912	3.3902	4.4529	4.6881	3.2182
C2	1.5034		1.3538	3.6329	4.3490	3.7878	2.3092	2.2807	2.2923	1.0849	2.1830	4.3827	5.4320	4.5322
C3	2.3348	1.3538		2.6969	3.7878	3.6670	2.3688	1.4796	3.3607	2.1834	1.0834	3.2303	4.8148	4.6258
C4	3.4644	3.6329	2.6969		1.5034	2.3348	2.2912	1.3523	4.4529	4.6881	3.2182	1.0857	2.2912	3.3902
C5	3.6329	4.3490	3.7878	1.5034		1.3538	2.2807	2.3092	4.3827	5.4320	4.5322	2.2923	1.0849	2.1830
C6	2.6969	3.7878	3.6670	2.3348	1.3538		1.4796	2.3688	3.2303	4.8148	4.6258	3.3607	2.1834	1.0834
C7	1.3523	2.3092	2.3688	2.2912	2.2807	1.4796		1.4679	2.1981	3.3382	3.4172	3.3543	3.3407	2.2911
C8	2.2912	2.2807	1.4796	1.3523	2.3092	2.3688	1.4679		3.3543	3.3407	2.2911	2.1981	3.3382	3.4172
H9	1.0857	2.2923	3.3607	4.4529	4.3827	3.2303	2.1981	3.3543		2.7100	4.3782	5.4782	5.3747	3.4185
H10	2.2912	1.0849	2.1834	4.6881	5.4320	4.8148	3.3382	3.3407	2.7100		2.6526	5.3747	6.5156	5.4808
H11	3.3902	2.1830	1.0834	3.2182	4.5322	4.6258	3.4172	2.2911	4.3782	2.6526		3.4185	5.4808	5.6301
H12	4.4529	4.3827	3.2303	1.0857	2.2923	3.3607	3.3543	2.1981	5.4782	5.3747	3.4185		2.7100	4.3782
H13	4.6881	5.4320	4.8148	2.2912	1.0849	2.1834	3.3407	3.3382	5.3747	6.5156	5.4808	2.7100		2.6526
H14	3.2182	4.5322	4.6258	3.3902	2.1830	1.0834	2.2911	3.4172	3.4185	5.4808	5.6301	4.3782	2.6526

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	109.495	C1	C2	H10	123.754
C1	C7	C6	144.433	C1	C7	C8	108.602
C2	C1	C7	107.810	C2	C1	H9	123.789
C2	C3	C8	107.127	C2	C3	H11	126.843
C3	C2	H10	126.752	C3	C8	C4	144.433
C3	C8	C7	106.965	C4	C5	C6	109.495
C4	C5	H13	123.754	C4	C8	C7	108.602
C5	C4	C8	107.810	C5	C4	H12	123.789
C5	C6	C7	107.127	C5	C6	H14	126.843
C6	C5	H13	126.752	C6	C7	C8	106.965
C7	C1	H9	128.401	C7	C6	H14	126.030
C8	C3	H11	126.030	C8	C4	H12	128.401

All results from a given calculation for C₈H₆ (Pentalene)

using model chemistry: B3LYP/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	-0.198
2	C	-0.174
3	C	-0.131
4	C	-0.198
5	C	-0.174
6	C	-0.131
7	C	0.094
8	C	0.094
9	H	0.140
10	H	0.133
11	H	0.136
12	H	0.140
13	H	0.133
14	H	0.136

	x	y	z
x	17.307	1.086	0.000
y	1.086	11.872	0.000
z	0.000	0.000	4.010

<r²>	218.178
(<r²>)^1/2	14.771

All results from a given calculation for C8H6 (Pentalene)

using model chemistry: B3LYP/6-31G*

States and conformations

All results from a given calculation for C₈H₆ (Pentalene)