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	hartrees
Energy at 0K	-307.906830
Energy at 298.15K	-307.912426
HF Energy	-307.906830
Nuclear repulsion energy	311.773208

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3211	3167	0.00
2	A_g	3186	3142	0.00
3	A_g	3171	3128	0.00
4	A_g	1607	1585	0.00
5	A_g	1503	1482	0.00
6	A_g	1362	1343	0.00
7	A_g	1294	1276	0.00
8	A_g	1179	1163	0.00
9	A_g	1103	1088	0.00
10	A_g	943	930	0.00
11	A_g	843	831	0.00
12	A_g	703	693	0.00
13	A_g	649	640	0.00
14	A_u	910	897	5.38
15	A_u	857	845	14.31
16	A_u	713	703	99.46
17	A_u	508	501	11.39
18	A_u	293	289	1.06
19	A_u	163	161	6.04
20	B_g	904	892	0.00
21	B_g	894	881	0.00
22	B_g	772	761	0.00
23	B_g	656	647	0.00
24	B_g	547	540	0.00
25	B_u	3211	3166	37.48
26	B_u	3187	3143	17.27
27	B_u	3172	3129	15.78
28	B_u	1613	1590	62.90
29	B_u	1500	1479	13.76
30	B_u	1327	1309	18.77
31	B_u	1255	1238	17.72
32	B_u	1129	1114	48.14
33	B_u	1047	1033	5.86
34	B_u	943	930	12.65
35	B_u	849	837	7.02
36	B_u	440	434	3.69

Atom	x (Å)	y (Å)
C1	1.358	1.108
C2	2.188	-0.155
C3	1.358	-1.245
C4	-1.358	-1.108
C5	-2.188	0.155
C6	-1.358	1.245
C7	0.040	0.739
C8	-0.040	-0.739
H9	1.784	2.112
H10	3.278	-0.162
H11	1.656	-2.292
H12	-1.784	-2.112
H13	-3.278	0.162
H14	-1.656	2.292

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14
C1		1.5111	2.3527	3.5044	3.6711	2.7188	1.3678	2.3162	1.0912	2.3020	3.4130	4.4984	4.7313	3.2382
C2	1.5111		1.3700	3.6711	4.3864	3.8118	2.3259	2.3034	2.3031	1.0904	2.2023	4.4274	5.4750	4.5568
C3	2.3527	1.3700		2.7188	3.8118	3.6841	2.3814	1.4869	3.3842	2.2049	1.0889	3.2588	4.8444	4.6470
C4	3.5044	3.6711	2.7188		1.5111	2.3527	2.3162	1.3678	4.4984	4.7313	3.2382	1.0912	2.3020	3.4130
C5	3.6711	4.3864	3.8118	1.5111		1.3700	2.3034	2.3259	4.4274	5.4750	4.5568	2.3031	1.0904	2.2023
C6	2.7188	3.8118	3.6841	2.3527	1.3700		1.4869	2.3814	3.2588	4.8444	4.6470	3.3842	2.2049	1.0889
C7	1.3678	2.3259	2.3814	2.3162	2.3034	1.4869		1.4800	2.2192	3.3605	3.4348	3.3848	3.3684	2.3003
C8	2.3162	2.3034	1.4869	1.3678	2.3259	2.3814	1.4800		3.3848	3.3684	2.3003	2.2192	3.3605	3.4348
H9	1.0912	2.3031	3.3842	4.4984	4.4274	3.2588	2.2192	3.3848		2.7211	4.4064	5.5292	5.4245	3.4444
H10	2.3020	1.0904	2.2049	4.7313	5.4750	4.8444	3.3605	3.3684	2.7211		2.6777	5.4245	6.5641	5.5107
H11	3.4130	2.2023	1.0889	3.2382	4.5568	4.6470	3.4348	2.3003	4.4064	2.6777		3.4444	5.5107	5.6558
H12	4.4984	4.4274	3.2588	1.0912	2.3031	3.3842	3.3848	2.2192	5.5292	5.4245	3.4444		2.7211	4.4064
H13	4.7313	5.4750	4.8444	2.3020	1.0904	2.2049	3.3684	3.3605	5.4245	6.5641	5.5107	2.7211		2.6777
H14	3.2382	4.5568	4.6470	3.4130	2.2023	1.0889	2.3003	3.4348	3.4444	5.5107	5.6558	4.4064	2.6777

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	109.388	C1	C2	H10	123.668
C1	C7	C6	144.460	C1	C7	C8	108.775
C2	C1	C7	107.679	C2	C1	H9	123.702
C2	C3	C8	107.393	C2	C3	H11	126.799
C3	C2	H10	126.944	C3	C8	C4	144.460
C3	C8	C7	106.765	C4	C5	C6	109.388
C4	C5	H13	123.668	C4	C8	C7	108.775
C5	C4	C8	107.679	C5	C4	H12	123.702
C5	C6	C7	107.393	C5	C6	H14	126.799
C6	C5	H13	126.944	C6	C7	C8	106.765
C7	C1	H9	128.618	C7	C6	H14	125.807
C8	C3	H11	125.807	C8	C4	H12	128.618

All results from a given calculation for C₈H₆ (Pentalene)

using model chemistry: PBEPBE/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	-0.117
2	C	-0.232
3	C	-0.022
4	C	-0.117
5	C	-0.232
6	C	-0.022
7	C	-0.062
8	C	-0.062
9	H	0.147
10	H	0.140
11	H	0.145
12	H	0.147
13	H	0.140
14	H	0.145

	x	y	z
x	17.611	0.961	0.000
y	0.961	12.116	0.000
z	0.000	0.000	3.745

<r²>	221.189
(<r²>)^1/2	14.872

All results from a given calculation for C8H6 (Pentalene)

using model chemistry: PBEPBE/6-31G

States and conformations

All results from a given calculation for C₈H₆ (Pentalene)