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	hartrees
Energy at 0K	-308.319957
Energy at 298.15K	-308.325740
HF Energy	-308.319957
Nuclear repulsion energy	311.724237

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3273	3146	0.00
2	A_g	3247	3121	0.00
3	A_g	3235	3109	0.00
4	A_g	1645	1581	0.00
5	A_g	1544	1484	0.00
6	A_g	1394	1340	0.00
7	A_g	1326	1275	0.00
8	A_g	1197	1151	0.00
9	A_g	1119	1076	0.00
10	A_g	960	923	0.00
11	A_g	855	821	0.00
12	A_g	719	691	0.00
13	A_g	657	632	0.00
14	A_u	962	925	6.39
15	A_u	917	882	26.76
16	A_u	762	733	152.08
17	A_u	527	507	17.40
18	A_u	301	290	2.14
19	A_u	182	175	9.92
20	B_g	963	925	0.00
21	B_g	943	906	0.00
22	B_g	810	778	0.00
23	B_g	695	668	0.00
24	B_g	558	537	0.00
25	B_u	3273	3146	38.95
26	B_u	3247	3121	18.76
27	B_u	3236	3110	11.28
28	B_u	1649	1585	60.47
29	B_u	1530	1471	20.25
30	B_u	1343	1291	20.34
31	B_u	1278	1228	19.63
32	B_u	1144	1100	65.35
33	B_u	1060	1019	10.26
34	B_u	954	917	9.02
35	B_u	858	825	7.16
36	B_u	443	426	4.38

Atom	x (Å)	y (Å)
C1	1.358	1.108
C2	2.190	-0.157
C3	1.358	-1.247
C4	-1.358	-1.108
C5	-2.190	0.157
C6	-1.358	1.247
C7	0.042	0.738
C8	-0.042	-0.738
H9	1.779	2.108
H10	3.275	-0.166
H11	1.655	-2.289
H12	-1.779	-2.108
H13	-3.275	0.166
H14	-1.655	2.289

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14
C1		1.5143	2.3554	3.5060	3.6737	2.7203	1.3671	2.3175	1.0851	2.3011	3.4097	4.4934	4.7281	3.2365
C2	1.5143		1.3711	3.6737	4.3916	3.8164	2.3272	2.3068	2.3025	1.0847	2.1975	4.4231	5.4745	4.5573
C3	2.3554	1.3711		2.7203	3.8164	3.6883	2.3822	1.4902	3.3818	2.2006	1.0828	3.2538	4.8439	4.6458
C4	3.5060	3.6737	2.7203		1.5143	2.3554	2.3175	1.3671	4.4934	4.7281	3.2365	1.0851	2.3011	3.4097
C5	3.6737	4.3916	3.8164	1.5143		1.3711	2.3068	2.3272	4.4231	5.4745	4.5573	2.3025	1.0847	2.1975
C6	2.7203	3.8164	3.6883	2.3554	1.3711		1.4902	2.3822	3.2538	4.8439	4.6458	3.3818	2.2006	1.0828
C7	1.3671	2.3272	2.3822	2.3175	2.3068	1.4902		1.4790	2.2123	3.3566	3.4298	3.3795	3.3661	2.2988
C8	2.3175	2.3068	1.4902	1.3671	2.3272	2.3822	1.4790		3.3795	3.3661	2.2988	2.2123	3.3566	3.4298
H9	1.0851	2.3025	3.3818	4.4934	4.4231	3.2538	2.2123	3.3795		2.7215	4.3986	5.5176	5.4147	3.4393
H10	2.3011	1.0847	2.2006	4.7281	5.4745	4.8439	3.3566	3.3661	2.7215		2.6703	5.4147	6.5580	5.5071
H11	3.4097	2.1975	1.0828	3.2365	4.5573	4.6458	3.4298	2.2988	4.3986	2.6703		3.4393	5.5071	5.6488
H12	4.4934	4.4231	3.2538	1.0851	2.3025	3.3818	3.3795	2.2123	5.5176	5.4147	3.4393		2.7215	4.3986
H13	4.7281	5.4745	4.8439	2.3011	1.0847	2.2006	3.3661	3.3566	5.4147	6.5580	5.5071	2.7215		2.6703
H14	3.2365	4.5573	4.6458	3.4097	2.1975	1.0828	2.2988	3.4298	3.4393	5.5071	5.6488	4.3986	2.6703

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	109.333	C1	C2	H10	123.759
C1	C7	C6	144.337	C1	C7	C8	108.967
C2	C1	C7	107.625	C2	C1	H9	123.852
C2	C3	C8	107.379	C2	C3	H11	126.748
C3	C2	H10	126.908	C3	C8	C4	144.337
C3	C8	C7	106.696	C4	C5	C6	109.333
C4	C5	H13	123.759	C4	C8	C7	108.967
C5	C4	C8	107.625	C5	C4	H12	123.852
C5	C6	C7	107.379	C5	C6	H14	126.748
C6	C5	H13	126.908	C6	C7	C8	106.696
C7	C1	H9	128.523	C7	C6	H14	125.873
C8	C3	H11	125.873	C8	C4	H12	128.523

All results from a given calculation for C₈H₆ (Pentalene)

using model chemistry: B3LYP/LANL2DZ

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	-0.376
2	C	-0.250
3	C	-0.349
4	C	-0.376
5	C	-0.250
6	C	-0.349
7	C	0.235
8	C	0.235
9	H	0.251
10	H	0.236
11	H	0.252
12	H	0.251
13	H	0.236
14	H	0.252

	x	y	z
x	17.510	1.306	0.000
y	1.306	11.910	0.000
z	0.000	0.000	4.577

<r²>	221.416
(<r²>)^1/2	14.880

All results from a given calculation for C8H6 (Pentalene)

using model chemistry: B3LYP/LANL2DZ

States and conformations

All results from a given calculation for C₈H₆ (Pentalene)