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	hartrees
Energy at 0K	-306.357098
Energy at 298.15K	-306.363275
HF Energy	-306.357098
Nuclear repulsion energy	316.237662

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3412	3080	0.00
2	A_g	3389	3059	0.00
3	A_g	3376	3047	0.00
4	A_g	1849	1669	0.00
5	A_g	1756	1585	0.00
6	A_g	1504	1357	0.00
7	A_g	1458	1316	0.00
8	A_g	1296	1170	0.00
9	A_g	1208	1090	0.00
10	A_g	1019	919	0.00
11	A_g	904	816	0.00
12	A_g	771	696	0.00
13	A_g	698	630	0.00
14	A_u	1060	957	2.29
15	A_u	995	899	29.70
16	A_u	825	745	97.66
17	A_u	558	503	6.53
18	A_u	321	290	2.61
19	A_u	185	167	6.05
20	B_g	1059	956	0.00
21	B_g	1014	915	0.00
22	B_g	867	782	0.00
23	B_g	728	657	0.00
24	B_g	589	531	0.00
25	B_u	3412	3079	35.38
26	B_u	3389	3059	32.11
27	B_u	3377	3048	13.31
28	B_u	1840	1661	17.25
29	B_u	1720	1552	23.93
30	B_u	1470	1327	17.50
31	B_u	1380	1246	17.78
32	B_u	1216	1098	25.68
33	B_u	1123	1014	26.50
34	B_u	1010	911	0.19
35	B_u	907	819	11.96
36	B_u	480	433	4.12

Atom	x (Å)	y (Å)
C1	1.334	1.074
C2	2.143	-0.193
C3	1.334	-1.252
C4	-1.334	-1.074
C5	-2.143	0.193
C6	-1.334	1.252
C7	0.049	0.730
C8	-0.049	-0.730
H9	1.761	2.059
H10	3.217	-0.213
H11	1.624	-2.284
H12	-1.761	-2.059
H13	-3.217	0.213
H14	-1.624	2.284

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14
C1		1.5032	2.3259	3.4248	3.5871	2.6738	1.3303	2.2730	1.0742	2.2806	3.3706	4.4041	4.6314	3.1959
C2	1.5032		1.3332	3.5871	4.3040	3.7655	2.2891	2.2570	2.2843	1.0736	2.1551	4.3277	5.3755	4.5087
C3	2.3259	1.3332		2.6738	3.7655	3.6590	2.3627	1.4777	3.3389	2.1506	1.0722	3.1986	4.7807	4.6103
C4	3.4248	3.5871	2.6738		1.5032	2.3259	2.2730	1.3303	4.4041	4.6314	3.1959	1.0742	2.2806	3.3706
C5	3.5871	4.3040	3.7655	1.5032		1.3332	2.2570	2.2891	4.3277	5.3755	4.5087	2.2843	1.0736	2.1551
C6	2.6738	3.7655	3.6590	2.3259	1.3332		1.4777	2.3627	3.1986	4.7807	4.6103	3.3389	2.1506	1.0722
C7	1.3303	2.2891	2.3627	2.2730	2.2570	1.4777		1.4641	2.1676	3.3056	3.4015	3.3254	3.3062	2.2830
C8	2.2730	2.2570	1.4777	1.3303	2.2891	2.3627	1.4641		3.3254	3.3062	2.2830	2.1676	3.3056	3.4015
H9	1.0742	2.2843	3.3389	4.4041	4.3277	3.1986	2.1676	3.3254		2.6986	4.3458	5.4194	5.3093	3.3925
H10	2.2806	1.0736	2.1506	4.6314	5.3755	4.7807	3.3056	3.3062	2.6986		2.6130	5.3093	6.4477	5.4469
H11	3.3706	2.1551	1.0722	3.1959	4.5087	4.6103	3.4015	2.2830	4.3458	2.6130		3.3925	5.4469	5.6054
H12	4.4041	4.3277	3.1986	1.0742	2.2843	3.3389	3.3254	2.1676	5.4194	5.3093	3.3925		2.6986	4.3458
H13	4.6314	5.3755	4.7807	2.2806	1.0736	2.1506	3.3062	3.3056	5.3093	6.4477	5.4469	2.6986		2.6130
H14	3.1959	4.5087	4.6103	3.3706	2.1551	1.0722	2.2830	3.4015	3.3925	5.4469	5.6054	4.3458	2.6130

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	110.034	C1	C2	H10	123.661
C1	C7	C6	144.367	C1	C7	C8	108.770
C2	C1	C7	107.623	C2	C1	H9	123.982
C2	C3	C8	106.710	C2	C3	H11	126.924
C3	C2	H10	126.305	C3	C8	C4	144.367
C3	C8	C7	106.863	C4	C5	C6	110.034
C4	C5	H13	123.661	C4	C8	C7	108.770
C5	C4	C8	107.623	C5	C4	H12	123.982
C5	C6	C7	106.710	C5	C6	H14	126.924
C6	C5	H13	126.305	C6	C7	C8	106.863
C7	C1	H9	128.396	C7	C6	H14	126.366
C8	C3	H11	126.366	C8	C4	H12	128.396

All results from a given calculation for C₈H₆ (Pentalene)

using model chemistry: HF/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	-0.160
2	C	-0.184
3	C	-0.086
4	C	-0.160
5	C	-0.184
6	C	-0.086
7	C	-0.039
8	C	-0.039
9	H	0.160
10	H	0.151
11	H	0.158
12	H	0.160
13	H	0.151
14	H	0.158

	x	y	z
x	16.772	1.759	0.000
y	1.759	11.339	0.000
z	0.000	0.000	4.041

<r²>	215.851
(<r²>)^1/2	14.692

All results from a given calculation for C8H6 (Pentalene)

using model chemistry: HF/6-31G**

States and conformations

All results from a given calculation for C₈H₆ (Pentalene)