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	hartrees
Energy at 0K	-307.972242
Energy at 298.15K	-307.977669
HF Energy	-307.972242
Nuclear repulsion energy	312.948676

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3187	3141	0.00
2	A_g	3165	3120	0.00
3	A_g	3147	3102	0.00
4	A_g	1608	1585	0.00
5	A_g	1506	1484	0.00
6	A_g	1365	1345	0.00
7	A_g	1285	1267	0.00
8	A_g	1169	1152	0.00
9	A_g	1083	1068	0.00
10	A_g	944	931	0.00
11	A_g	836	824	0.00
12	A_g	681	672	0.00
13	A_g	637	628	0.00
14	A_u	876	864	8.05
15	A_u	832	820	7.37
16	A_u	690	680	77.14
17	A_u	493	486	7.92
18	A_u	290	286	0.86
19	A_u	149	147	4.19
20	B_g	887	875	0.00
21	B_g	861	849	0.00
22	B_g	765	754	0.00
23	B_g	643	634	0.00
24	B_g	536	529	0.00
25	B_u	3186	3141	30.36
26	B_u	3166	3121	15.74
27	B_u	3148	3103	19.61
28	B_u	1612	1589	63.72
29	B_u	1505	1484	13.14
30	B_u	1312	1294	19.95
31	B_u	1243	1225	17.13
32	B_u	1110	1094	41.73
33	B_u	1037	1022	2.64
34	B_u	942	928	13.65
35	B_u	820	808	7.67
36	B_u	434	427	3.52

Atom	x (Å)	y (Å)
C1	1.352	1.097
C2	2.179	-0.160
C3	1.352	-1.244
C4	-1.352	-1.097
C5	-2.179	0.160
C6	-1.352	1.244
C7	0.039	0.734
C8	-0.039	-0.734
H9	1.779	2.104
H10	3.271	-0.169
H11	1.650	-2.293
H12	-1.779	-2.104
H13	-3.271	0.169
H14	-1.650	2.293

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14
C1		1.5046	2.3411	3.4828	3.6530	2.7082	1.3622	2.3001	1.0936	2.2992	3.4038	4.4780	4.7156	3.2315
C2	1.5046		1.3630	3.6530	4.3688	3.7994	2.3186	2.2909	2.2994	1.0927	2.1980	4.4091	5.4596	4.5471
C3	2.3411	1.3630		2.7082	3.7994	3.6743	2.3740	1.4817	3.3752	2.1995	1.0911	3.2468	4.8343	4.6393
C4	3.4828	3.6530	2.7082		1.5046	2.3411	2.3001	1.3622	4.4780	4.7156	3.2315	1.0936	2.2992	3.4038
C5	3.6530	4.3688	3.7994	1.5046		1.3630	2.2909	2.3186	4.4091	5.4596	4.5471	2.2994	1.0927	2.1980
C6	2.7082	3.7994	3.6743	2.3411	1.3630		1.4817	2.3740	3.2468	4.8343	4.6393	3.3752	2.1995	1.0911
C7	1.3622	2.3186	2.3740	2.3001	2.2909	1.4817		1.4705	2.2142	3.3557	3.4294	3.3708	3.3583	2.2988
C8	2.3001	2.2909	1.4817	1.3622	2.3186	2.3740	1.4705		3.3708	3.3583	2.2988	2.2142	3.3557	3.4294
H9	1.0936	2.2994	3.3752	4.4780	4.4091	3.2468	2.2142	3.3708		2.7195	4.3997	5.5107	5.4079	3.4337
H10	2.2992	1.0927	2.1995	4.7156	5.4596	4.8343	3.3557	3.3583	2.7195		2.6724	5.4079	6.5510	5.5027
H11	3.4038	2.1980	1.0911	3.2315	4.5471	4.6393	3.4294	2.2988	4.3997	2.6724		3.4337	5.5027	5.6505
H12	4.4780	4.4091	3.2468	1.0936	2.2994	3.3752	3.3708	2.2142	5.5107	5.4079	3.4337		2.7195	4.3997
H13	4.7156	5.4596	4.8343	2.2992	1.0927	2.1995	3.3583	3.3557	5.4079	6.5510	5.5027	2.7195		2.6724
H14	3.2315	4.5471	4.6393	3.4038	2.1980	1.0911	2.2988	3.4294	3.4337	5.5027	5.6505	4.3997	2.6724

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	109.357	C1	C2	H10	123.790
C1	C7	C6	144.424	C1	C7	C8	108.521
C2	C1	C7	107.854	C2	C1	H9	123.733
C2	C3	C8	107.213	C2	C3	H11	126.836
C3	C2	H10	126.853	C3	C8	C4	144.424
C3	C8	C7	107.055	C4	C5	C6	109.357
C4	C5	H13	123.790	C4	C8	C7	108.521
C5	C4	C8	107.854	C5	C4	H12	123.733
C5	C6	C7	107.213	C5	C6	H14	126.836
C6	C5	H13	126.853	C6	C7	C8	107.055
C7	C1	H9	128.413	C7	C6	H14	125.952
C8	C3	H11	125.952	C8	C4	H12	128.413

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	-0.194
2	C	-0.191
3	C	-0.130
4	C	-0.194
5	C	-0.191
6	C	-0.130
7	C	0.084
8	C	0.084
9	H	0.147
10	H	0.141
11	H	0.143
12	H	0.147
13	H	0.141
14	H	0.143

	x	y	z
x	17.836	0.828	0.000
y	0.828	12.261	0.000
z	0.000	0.000	4.084

<r²>	219.655
(<r²>)^1/2	14.821

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)