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	hartrees
Energy at 0K	-308.369302
Energy at 298.15K	-308.374966
HF Energy	-308.369302
Nuclear repulsion energy	314.174994

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3254	3118	0.00
2	A_g	3232	3097	0.00
3	A_g	3219	3084	0.00
4	A_g	1668	1598	0.00
5	A_g	1573	1507	0.00
6	A_g	1397	1338	0.00
7	A_g	1330	1274	0.00
8	A_g	1203	1152	0.00
9	A_g	1120	1073	0.00
10	A_g	959	919	0.00
11	A_g	852	816	0.00
12	A_g	711	681	0.00
13	A_g	656	628	0.00
14	A_u	921	882	5.86
15	A_u	876	839	12.38
16	A_u	726	695	74.23
17	A_u	514	493	6.24
18	A_u	300	287	1.03
19	A_u	166	159	4.08
20	B_g	920	881	0.00
21	B_g	909	871	0.00
22	B_g	796	762	0.00
23	B_g	668	640	0.00
24	B_g	552	529	0.00
25	B_u	3254	3117	33.66
26	B_u	3233	3098	22.19
27	B_u	3220	3085	17.07
28	B_u	1665	1595	46.61
29	B_u	1556	1491	12.61
30	B_u	1357	1300	16.00
31	B_u	1282	1228	16.96
32	B_u	1135	1087	38.38
33	B_u	1058	1014	11.79
34	B_u	952	912	5.36
35	B_u	849	813	9.31
36	B_u	447	429	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	2.6968	1.3523	2.2912	1.0857	2.2913	3.3902	4.4529	4.6880	3.2181
C2	1.5034		1.3538	3.6329	4.3490	3.7878	2.3093	2.2807	2.2922	1.0849	2.1830	4.3827	5.4320	4.5321
C3	2.3348	1.3538		2.6968	3.7878	3.6669	2.3688	1.4796	3.3606	2.1834	1.0834	3.2303	4.8148	4.6258
C4	3.4644	3.6329	2.6968		1.5034	2.3348	2.2912	1.3523	4.4529	4.6880	3.2181	1.0857	2.2913	3.3902
C5	3.6329	4.3490	3.7878	1.5034		1.3538	2.2807	2.3093	4.3827	5.4320	4.5321	2.2922	1.0849	2.1830
C6	2.6968	3.7878	3.6669	2.3348	1.3538		1.4796	2.3688	3.2303	4.8148	4.6258	3.3606	2.1834	1.0834
C7	1.3523	2.3093	2.3688	2.2912	2.2807	1.4796		1.4678	2.1981	3.3382	3.4172	3.3543	3.3406	2.2910
C8	2.2912	2.2807	1.4796	1.3523	2.3093	2.3688	1.4678		3.3543	3.3406	2.2910	2.1981	3.3382	3.4172
H9	1.0857	2.2922	3.3606	4.4529	4.3827	3.2303	2.1981	3.3543		2.7100	4.3781	5.4782	5.3747	3.4185
H10	2.2913	1.0849	2.1834	4.6880	5.4320	4.8148	3.3382	3.3406	2.7100		2.6525	5.3747	6.5155	5.4808
H11	3.3902	2.1830	1.0834	3.2181	4.5321	4.6258	3.4172	2.2910	4.3781	2.6525		3.4185	5.4808	5.6300
H12	4.4529	4.3827	3.2303	1.0857	2.2922	3.3606	3.3543	2.1981	5.4782	5.3747	3.4185		2.7100	4.3781
H13	4.6880	5.4320	4.8148	2.2913	1.0849	2.1834	3.3406	3.3382	5.3747	6.5155	5.4808	2.7100		2.6525
H14	3.2181	4.5321	4.6258	3.3902	2.1830	1.0834	2.2910	3.4172	3.4185	5.4808	5.6300	4.3781	2.6525

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	109.493	C1	C2	H10	123.757
C1	C7	C6	144.432	C1	C7	C8	108.599
C2	C1	C7	107.810	C2	C1	H9	123.785
C2	C3	C8	107.128	C2	C3	H11	126.844
C3	C2	H10	126.750	C3	C8	C4	144.432
C3	C8	C7	106.969	C4	C5	C6	109.493
C4	C5	H13	123.757	C4	C8	C7	108.599
C5	C4	C8	107.810	C5	C4	H12	123.785
C5	C6	C7	107.128	C5	C6	H14	126.844
C6	C5	H13	126.750	C6	C7	C8	106.969
C7	C1	H9	128.405	C7	C6	H14	126.028
C8	C3	H11	126.028	C8	C4	H12	128.405

All results from a given calculation for C₈H₆ (Pentalene)

using model chemistry: B3LYPultrafine/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	1.087	0.000
y	1.087	11.871	0.000
z	0.000	0.000	4.010

<r²>	218.175
(<r²>)^1/2	14.771

All results from a given calculation for C8H6 (Pentalene)

using model chemistry: B3LYPultrafine/6-31G*

States and conformations

All results from a given calculation for C₈H₆ (Pentalene)