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	hartrees
Energy at 0K	-306.377145
Energy at 298.15K	-306.383340
HF Energy	-306.377145
Nuclear repulsion energy	316.543546

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3393	3072	0.00
2	A_g	3368	3049	0.00
3	A_g	3355	3038	0.00
4	A_g	1841	1667	0.00
5	A_g	1746	1581	0.00
6	A_g	1490	1349	0.00
7	A_g	1445	1308	0.00
8	A_g	1286	1165	0.00
9	A_g	1201	1088	0.00
10	A_g	1009	914	0.00
11	A_g	898	813	0.00
12	A_g	769	696	0.00
13	A_g	694	628	0.00
14	A_u	1051	951	2.17
15	A_u	991	897	26.67
16	A_u	828	749	80.20
17	A_u	560	507	6.60
18	A_u	321	290	2.41
19	A_u	193	175	5.56
20	B_g	1049	950	0.00
21	B_g	1010	914	0.00
22	B_g	879	796	0.00
23	B_g	735	665	0.00
24	B_g	588	533	0.00
25	B_u	3393	3072	32.64
26	B_u	3368	3050	31.31
27	B_u	3356	3039	14.47
28	B_u	1832	1659	12.43
29	B_u	1711	1549	22.03
30	B_u	1459	1321	18.04
31	B_u	1371	1242	16.16
32	B_u	1210	1096	20.98
33	B_u	1114	1008	25.37
34	B_u	1000	906	0.07
35	B_u	903	817	11.14
36	B_u	478	433	3.68

Atom	x (Å)	y (Å)
C1	1.331	1.071
C2	2.140	-0.197
C3	1.331	-1.253
C4	-1.331	-1.071
C5	-2.140	0.197
C6	-1.331	1.253
C7	0.049	0.730
C8	-0.049	-0.730
H9	1.760	2.055
H10	3.212	-0.218
H11	1.620	-2.285
H12	-1.760	-2.055
H13	-3.212	0.218
H14	-1.620	2.285

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14
C1		1.5041	2.3245	3.4175	3.5791	2.6688	1.3265	2.2697	1.0737	2.2806	3.3689	4.3970	4.6232	3.1910
C2	1.5041		1.3298	3.5791	4.2972	3.7618	2.2868	2.2528	2.2845	1.0732	2.1518	4.3199	5.3681	4.5050
C3	2.3245	1.3298		2.6688	3.7618	3.6568	2.3618	1.4764	3.3365	2.1472	1.0716	3.1939	4.7761	4.6076
C4	3.4175	3.5791	2.6688		1.5041	2.3245	2.2697	1.3265	4.3970	4.6232	3.1910	1.0737	2.2806	3.3689
C5	3.5791	4.2972	3.7618	1.5041		1.3298	2.2528	2.2868	4.3199	5.3681	4.5050	2.2845	1.0732	2.1518
C6	2.6688	3.7618	3.6568	2.3245	1.3298		1.4764	2.3618	3.1939	4.7761	4.6076	3.3365	2.1472	1.0716
C7	1.3265	2.2868	2.3618	2.2697	2.2528	1.4764		1.4640	2.1641	3.3023	3.4000	3.3220	3.3018	2.2811
C8	2.2697	2.2528	1.4764	1.3265	2.2868	2.3618	1.4640		3.3220	3.3018	2.2811	2.1641	3.3023	3.4000
H9	1.0737	2.2845	3.3365	4.3970	4.3199	3.1939	2.1641	3.3220		2.6978	4.3431	5.4124	5.3013	3.3877
H10	2.2806	1.0732	2.1472	4.6232	5.3681	4.7761	3.3023	3.3018	2.6978		2.6097	5.3013	6.4398	5.4421
H11	3.3689	2.1518	1.0716	3.1910	4.5050	4.6076	3.4000	2.2811	4.3431	2.6097		3.3877	5.4421	5.6022
H12	4.3970	4.3199	3.1939	1.0737	2.2845	3.3365	3.3220	2.1641	5.4124	5.3013	3.3877		2.6978	4.3431
H13	4.6232	5.3681	4.7761	2.2806	1.0732	2.1472	3.3018	3.3023	5.3013	6.4398	5.4421	2.6978		2.6097
H14	3.1910	4.5050	4.6076	3.3689	2.1518	1.0716	2.2811	3.4000	3.3877	5.4421	5.6022	4.3431	2.6097

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	110.067	C1	C2	H10	123.616
C1	C7	C6	144.364	C1	C7	C8	108.754
C2	C1	C7	107.615	C2	C1	H9	123.948
C2	C3	C8	106.683	C2	C3	H11	126.961
C3	C2	H10	126.317	C3	C8	C4	144.364
C3	C8	C7	106.882	C4	C5	C6	110.067
C4	C5	H13	123.616	C4	C8	C7	108.754
C5	C4	C8	107.615	C5	C4	H12	123.948
C5	C6	C7	106.683	C5	C6	H14	126.961
C6	C5	H13	126.317	C6	C7	C8	106.882
C7	C1	H9	128.438	C7	C6	H14	126.356
C8	C3	H11	126.356	C8	C4	H12	128.438

All results from a given calculation for C₈H₆ (Pentalene)

using model chemistry: HF/6-31G(2df,p)

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	-0.288
2	C	-0.133
3	C	-0.244
4	C	-0.288
5	C	-0.133
6	C	-0.244
7	C	0.199
8	C	0.199
9	H	0.157
10	H	0.153
11	H	0.156
12	H	0.157
13	H	0.153
14	H	0.156

	x	y	z
x	16.930	1.567	0.000
y	1.567	11.532	0.000
z	0.000	0.000	4.884

<r²>	215.331
(<r²>)^1/2	14.674

All results from a given calculation for C8H6 (Pentalene)

using model chemistry: HF/6-31G(2df,p)

States and conformations

All results from a given calculation for C₈H₆ (Pentalene)