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	hartrees
Energy at 0K	-308.305874
Energy at 298.15K	-308.311598
HF Energy	-308.305874
Nuclear repulsion energy	314.977896

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3253	3253	0.00
2	A_g	3228	3228	0.00
3	A_g	3207	3207	0.00
4	A_g	1707	1707	0.00
5	A_g	1607	1607	0.00
6	A_g	1387	1387	0.00
7	A_g	1332	1332	0.00
8	A_g	1194	1194	0.00
9	A_g	1106	1106	0.00
10	A_g	961	961	0.00
11	A_g	855	855	0.00
12	A_g	721	721	0.00
13	A_g	660	660	0.00
14	A_u	955	955	1.59
15	A_u	898	898	25.96
16	A_u	745	745	103.53
17	A_u	511	511	10.14
18	A_u	297	297	2.44
19	A_u	148	148	7.88
20	B_g	958	958	0.00
21	B_g	916	916	0.00
22	B_g	791	791	0.00
23	B_g	671	671	0.00
24	B_g	547	547	0.00
25	B_u	3253	3253	11.07
26	B_u	3229	3229	5.05
27	B_u	3208	3208	9.29
28	B_u	1701	1701	30.46
29	B_u	1585	1585	20.22
30	B_u	1342	1342	18.78
31	B_u	1263	1263	17.35
32	B_u	1119	1119	40.86
33	B_u	1058	1058	11.99
34	B_u	950	950	2.33
35	B_u	849	849	8.10
36	B_u	444	444	3.97

Atom	x (Å)	y (Å)
C1	1.341	1.083
C2	2.158	-0.179
C3	1.341	-1.248
C4	-1.341	-1.083
C5	-2.158	0.179
C6	-1.341	1.248
C7	0.045	0.732
C8	-0.045	-0.732
H9	1.767	2.078
H10	3.240	-0.195
H11	1.635	-2.287
H12	-1.767	-2.078
H13	-3.240	0.195
H14	-1.635	2.287

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14
C1		1.5033	2.3308	3.4484	3.6147	2.6879	1.3436	2.2837	1.0821	2.2886	3.3829	4.4334	4.6662	3.2103
C2	1.5033		1.3452	3.6147	4.3314	3.7792	2.3015	2.2712	2.2909	1.0813	2.1723	4.3603	5.4108	4.5239
C3	2.3308	1.3452		2.6879	3.7792	3.6638	2.3663	1.4789	3.3530	2.1702	1.0800	3.2171	4.8028	4.6206
C4	3.4484	3.6147	2.6879		1.5033	2.3308	2.2837	1.3436	4.4334	4.6662	3.2103	1.0821	2.2886	3.3829
C5	3.6147	4.3314	3.7792	1.5033		1.3452	2.2712	2.3015	4.3603	5.4108	4.5239	2.2909	1.0813	2.1723
C6	2.6879	3.7792	3.6638	2.3308	1.3452		1.4789	2.3663	3.2171	4.8028	4.6206	3.3530	2.1702	1.0800
C7	1.3436	2.3015	2.3663	2.2837	2.2712	1.4789		1.4663	2.1859	3.3267	3.4119	3.3432	3.3276	2.2888
C8	2.2837	2.2712	1.4789	1.3436	2.3015	2.3663	1.4663		3.3432	3.3276	2.2888	2.1859	3.3267	3.4119
H9	1.0821	2.2909	3.3530	4.4334	4.3603	3.2171	2.1859	3.3432		2.7092	4.3673	5.4553	5.3484	3.4075
H10	2.2886	1.0813	2.1702	4.6662	5.4108	4.8028	3.3267	3.3276	2.7092		2.6364	5.3484	6.4908	5.4698
H11	3.3829	2.1723	1.0800	3.2103	4.5239	4.6206	3.4119	2.2888	4.3673	2.6364		3.4075	5.4698	5.6222
H12	4.4334	4.3603	3.2171	1.0821	2.2909	3.3530	3.3432	2.1859	5.4553	5.3484	3.4075		2.7092	4.3673
H13	4.6662	5.4108	4.8028	2.2886	1.0813	2.1702	3.3276	3.3267	5.3484	6.4908	5.4698	2.7092		2.6364
H14	3.2103	4.5239	4.6206	3.3829	2.1723	1.0800	2.2888	3.4119	3.4075	5.4698	5.6222	4.3673	2.6364

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	109.696	C1	C2	H10	123.793
C1	C7	C6	144.424	C1	C7	C8	108.652
C2	C1	C7	107.749	C2	C1	H9	123.956
C2	C3	C8	106.978	C2	C3	H11	126.858
C3	C2	H10	126.510	C3	C8	C4	144.424
C3	C8	C7	106.925	C4	C5	C6	109.696
C4	C5	H13	123.793	C4	C8	C7	108.652
C5	C4	C8	107.749	C5	C4	H12	123.956
C5	C6	C7	106.978	C5	C6	H14	126.858
C6	C5	H13	126.510	C6	C7	C8	106.925
C7	C1	H9	128.295	C7	C6	H14	126.164
C8	C3	H11	126.164	C8	C4	H12	128.295

All results from a given calculation for C₈H₆ (Pentalene)

using model chemistry: M06-2X/6-311G**

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	-0.072
2	C	-0.154
3	C	-0.071
4	C	-0.072
5	C	-0.154
6	C	-0.071
7	C	-0.089
8	C	-0.089
9	H	0.130
10	H	0.129
11	H	0.127
12	H	0.130
13	H	0.129
14	H	0.127

	x	y	z
x	17.413	1.244	0.000
y	1.244	12.073	0.000
z	0.000	0.000	5.239

<r²>	217.542
(<r²>)^1/2	14.749

All results from a given calculation for C8H6 (Pentalene)

using model chemistry: M06-2X/6-311G**

States and conformations

All results from a given calculation for C₈H₆ (Pentalene)