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	hartrees
Energy at 0K	-308.326858
Energy at 298.15K	-308.332555
HF Energy	-308.326858
Nuclear repulsion energy	315.320317

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3258	3116	0.00
2	A_g	3238	3097	0.00
3	A_g	3228	3088	0.00
4	A_g	1703	1629	0.00
5	A_g	1604	1534	0.00
6	A_g	1393	1333	0.00
7	A_g	1332	1275	0.00
8	A_g	1196	1144	0.00
9	A_g	1106	1058	0.00
10	A_g	960	918	0.00
11	A_g	857	820	0.00
12	A_g	721	690	0.00
13	A_g	662	633	0.00
14	A_u	943	902	3.01
15	A_u	891	852	21.94
16	A_u	725	693	102.06
17	A_u	513	491	10.12
18	A_u	296	283	2.80
19	A_u	143	136	8.16
20	B_g	943	902	0.00
21	B_g	912	873	0.00
22	B_g	785	750	0.00
23	B_g	661	632	0.00
24	B_g	551	527	0.00
25	B_u	3258	3116	24.85
26	B_u	3239	3098	21.82
27	B_u	3229	3089	7.32
28	B_u	1699	1625	32.95
29	B_u	1581	1512	20.42
30	B_u	1342	1284	19.37
31	B_u	1269	1214	17.99
32	B_u	1121	1072	44.43
33	B_u	1055	1009	11.77
34	B_u	950	908	2.72
35	B_u	853	816	9.02
36	B_u	443	424	4.23

Atom	x (Å)	y (Å)
C1	1.338	1.076
C2	2.153	-0.174
C3	1.338	-1.245
C4	-1.338	-1.076
C5	-2.153	0.174
C6	-1.338	1.245
C7	0.039	0.726
C8	-0.039	-0.726
H9	1.758	2.074
H10	3.235	-0.192
H11	1.633	-2.284
H12	-1.758	-2.074
H13	-3.235	0.192
H14	-1.633	2.284

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14
C1		1.4931	2.3213	3.4337	3.6056	2.6804	1.3452	2.2678	1.0824	2.2818	3.3730	4.4164	4.6569	3.2070
C2	1.4931		1.3462	3.6056	4.3208	3.7684	2.2983	2.2606	2.2827	1.0813	2.1726	4.3480	5.4003	4.5146
C3	2.3213	1.3462		2.6804	3.7684	3.6546	2.3605	1.4709	3.3454	2.1697	1.0800	3.2043	4.7925	4.6128
C4	3.4337	3.6056	2.6804		1.4931	2.3213	2.2678	1.3452	4.4164	4.6569	3.2070	1.0824	2.2818	3.3730
C5	3.6056	4.3208	3.7684	1.4931		1.3462	2.2606	2.2983	4.3480	5.4003	4.5146	2.2827	1.0813	2.1726
C6	2.6804	3.7684	3.6546	2.3213	1.3462		1.4709	2.3605	3.2043	4.7925	4.6128	3.3454	2.1697	1.0800
C7	1.3452	2.2983	2.3605	2.2678	2.2606	1.4709		1.4543	2.1843	3.3249	3.4061	3.3268	3.3166	2.2852
C8	2.2678	2.2606	1.4709	1.3452	2.2983	2.3605	1.4543		3.3268	3.3166	2.2852	2.1843	3.3249	3.4061
H9	1.0824	2.2827	3.3454	4.4164	4.3480	3.2043	2.1843	3.3268		2.7045	4.3593	5.4371	5.3352	3.3976
H10	2.2818	1.0813	2.1697	4.6569	5.4003	4.7925	3.3249	3.3166	2.7045		2.6343	5.3352	6.4804	5.4612
H11	3.3730	2.1726	1.0800	3.2070	4.5146	4.6128	3.4061	2.2852	4.3593	2.6343		3.3976	5.4612	5.6154
H12	4.4164	4.3480	3.2043	1.0824	2.2827	3.3454	3.3268	2.1843	5.4371	5.3352	3.3976		2.7045	4.3593
H13	4.6569	5.4003	4.7925	2.2818	1.0813	2.1697	3.3166	3.3249	5.3352	6.4804	5.4612	2.7045		2.6343
H14	3.2070	4.5146	4.6128	3.3730	2.1726	1.0800	2.2852	3.4061	3.3976	5.4612	5.6154	4.3593	2.6343

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	109.577	C1	C2	H10	124.051
C1	C7	C6	144.254	C1	C7	C8	108.147
C2	C1	C7	108.030	C2	C1	H9	124.045
C2	C3	C8	106.647	C2	C3	H11	126.794
C3	C2	H10	126.372	C3	C8	C4	144.254
C3	C8	C7	107.599	C4	C5	C6	109.577
C4	C5	H13	124.051	C4	C8	C7	108.147
C5	C4	C8	108.030	C5	C4	H12	124.045
C5	C6	C7	106.647	C5	C6	H14	126.794
C6	C5	H13	126.372	C6	C7	C8	107.599
C7	C1	H9	127.925	C7	C6	H14	126.559
C8	C3	H11	126.559	C8	C4	H12	127.925

All results from a given calculation for C₈H₆ (Pentalene)

using model chemistry: wB97X-D/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	-0.067
2	C	-0.126
3	C	-0.082
4	C	-0.067
5	C	-0.126
6	C	-0.082
7	C	-0.057
8	C	-0.057
9	H	0.110
10	H	0.112
11	H	0.108
12	H	0.110
13	H	0.112
14	H	0.108

	x	y	z
x	17.671	1.293	0.000
y	1.293	12.227	0.000
z	0.000	0.000	5.222

<r²>	216.940
(<r²>)^1/2	14.729

All results from a given calculation for C8H6 (Pentalene)

using model chemistry: wB97X-D/6-311G**

States and conformations

All results from a given calculation for C₈H₆ (Pentalene)