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	hartrees
Energy at 0K	-308.443818
Energy at 298.15K	-308.449505
HF Energy	-308.443818
Nuclear repulsion energy	314.568231

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3231	3124	0.00
2	A_g	3209	3103	0.00
3	A_g	3197	3091	0.00
4	A_g	1651	1597	0.00
5	A_g	1553	1502	0.00
6	A_g	1378	1332	0.00
7	A_g	1315	1271	0.00
8	A_g	1188	1149	0.00
9	A_g	1108	1071	0.00
10	A_g	948	916	0.00
11	A_g	851	823	0.00
12	A_g	714	690	0.00
13	A_g	655	633	0.00
14	A_u	928	897	4.51
15	A_u	881	852	17.64
16	A_u	721	697	96.29
17	A_u	513	496	10.14
18	A_u	296	286	1.73
19	A_u	155	150	6.80
20	B_g	926	895	0.00
21	B_g	911	880	0.00
22	B_g	782	756	0.00
23	B_g	662	640	0.00
24	B_g	552	534	0.00
25	B_u	3231	3124	27.08
26	B_u	3210	3104	18.47
27	B_u	3198	3092	14.16
28	B_u	1648	1593	46.59
29	B_u	1540	1489	14.48
30	B_u	1339	1294	18.33
31	B_u	1265	1223	15.90
32	B_u	1121	1083	42.66
33	B_u	1053	1018	11.11
34	B_u	941	910	6.05
35	B_u	854	826	8.71
36	B_u	445	430	3.69

Atom	x (Å)	y (Å)
C1	1.344	1.088
C2	2.165	-0.172
C3	1.344	-1.244
C4	-1.344	-1.088
C5	-2.165	0.172
C6	-1.344	1.244
C7	0.043	0.732
C8	-0.043	-0.732
H9	1.768	2.084
H10	3.247	-0.186
H11	1.638	-2.283
H12	-1.768	-2.084
H13	-3.247	0.186
H14	-1.638	2.283

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14
C1		1.5030	2.3315	3.4583	3.6267	2.6930	1.3492	2.2879	1.0828	2.2892	3.3840	4.4438	4.6788	3.2133
C2	1.5030		1.3502	3.6267	4.3432	3.7837	2.3062	2.2777	2.2902	1.0820	2.1765	4.3733	5.4233	4.5267
C3	2.3315	1.3502		2.6930	3.7837	3.6627	2.3656	1.4786	3.3547	2.1770	1.0805	3.2238	4.8083	4.6192
C4	3.4583	3.6267	2.6930		1.5030	2.3315	2.2879	1.3492	4.4438	4.6788	3.2133	1.0828	2.2892	3.3840
C5	3.6267	4.3432	3.7837	1.5030		1.3502	2.2777	2.3062	4.3733	5.4233	4.5267	2.2902	1.0820	2.1765
C6	2.6930	3.7837	3.6627	2.3315	1.3502		1.4786	2.3656	3.2238	4.8083	4.6192	3.3547	2.1770	1.0805
C7	1.3492	2.3062	2.3656	2.2879	2.2777	1.4786		1.4659	2.1921	3.3325	3.4113	3.3479	3.3346	2.2879
C8	2.2879	2.2777	1.4786	1.3492	2.3062	2.3656	1.4659		3.3479	3.3346	2.2879	2.1921	3.3325	3.4113
H9	1.0828	2.2902	3.3547	4.4438	4.3733	3.2238	2.1921	3.3479		2.7087	4.3694	5.4661	5.3622	3.4124
H10	2.2892	1.0820	2.1770	4.6788	5.4233	4.8083	3.3325	3.3346	2.7087		2.6435	5.3622	6.5040	5.4735
H11	3.3840	2.1765	1.0805	3.2133	4.5267	4.6192	3.4113	2.2879	4.3694	2.6435		3.4124	5.4735	5.6208
H12	4.4438	4.3733	3.2238	1.0828	2.2902	3.3547	3.3479	2.1921	5.4661	5.3622	3.4124		2.7087	4.3694
H13	4.6788	5.4233	4.8083	2.2892	1.0820	2.1770	3.3346	3.3325	5.3622	6.5040	5.4735	2.7087		2.6435
H14	3.2133	4.5267	4.6192	3.3840	2.1765	1.0805	2.2879	3.4113	3.4124	5.4735	5.6208	4.3694	2.6435

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	109.482	C1	C2	H10	123.829
C1	C7	C6	144.437	C1	C7	C8	108.654
C2	C1	C7	107.790	C2	C1	H9	123.859
C2	C3	C8	107.165	C2	C3	H11	126.776
C3	C2	H10	126.689	C3	C8	C4	144.437
C3	C8	C7	106.909	C4	C5	C6	109.482
C4	C5	H13	123.829	C4	C8	C7	108.654
C5	C4	C8	107.790	C5	C4	H12	123.859
C5	C6	C7	107.165	C5	C6	H14	126.776
C6	C5	H13	126.689	C6	C7	C8	106.909
C7	C1	H9	128.351	C7	C6	H14	126.058
C8	C3	H11	126.058	C8	C4	H12	128.351

All results from a given calculation for C₈H₆ (Pentalene)

using model chemistry: B3LYP/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	-0.056
2	C	-0.112
3	C	-0.078
4	C	-0.056
5	C	-0.112
6	C	-0.078
7	C	-0.041
8	C	-0.041
9	H	0.097
10	H	0.096
11	H	0.093
12	H	0.097
13	H	0.096
14	H	0.093

	x	y	z
x	18.029	1.120	0.000
y	1.120	12.442	0.000
z	0.000	0.000	5.241

<r²>	218.190
(<r²>)^1/2	14.771

All results from a given calculation for C8H6 (Pentalene)

using model chemistry: B3LYP/6-311G**

States and conformations

All results from a given calculation for C₈H₆ (Pentalene)