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	hartrees
Energy at 0K	-308.321294
Energy at 298.15K	-308.327023
HF Energy	-308.321294
Nuclear repulsion energy	315.573063

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3272	3124	0.00
2	A_g	3248	3101	0.00
3	A_g	3233	3086	0.00
4	A_g	1682	1606	0.00
5	A_g	1585	1514	0.00
6	A_g	1397	1334	0.00
7	A_g	1330	1270	0.00
8	A_g	1199	1145	0.00
9	A_g	1114	1063	0.00
10	A_g	969	925	0.00
11	A_g	860	821	0.00
12	A_g	712	680	0.00
13	A_g	661	631	0.00
14	A_u	930	888	6.23
15	A_u	887	847	12.24
16	A_u	738	704	74.11
17	A_u	515	492	7.11
18	A_u	299	286	1.29
19	A_u	159	152	4.72
20	B_g	928	886	0.00
21	B_g	921	879	0.00
22	B_g	801	765	0.00
23	B_g	675	645	0.00
24	B_g	553	528	0.00
25	B_u	3272	3124	20.94
26	B_u	3249	3102	11.64
27	B_u	3234	3087	13.86
28	B_u	1682	1606	45.04
29	B_u	1571	1500	15.07
30	B_u	1346	1285	19.29
31	B_u	1272	1215	17.96
32	B_u	1134	1082	41.16
33	B_u	1062	1014	7.90
34	B_u	960	916	5.96
35	B_u	845	807	8.71
36	B_u	449	428	3.53

Atom	x (Å)	y (Å)
C1	1.339	1.085
C2	2.156	-0.169
C3	1.339	-1.239
C4	-1.339	-1.085
C5	-2.156	0.169
C6	-1.339	1.239
C7	0.042	0.729
C8	-0.042	-0.729
H9	1.764	2.081
H10	3.238	-0.180
H11	1.632	-2.279
H12	-1.764	-2.081
H13	-3.238	0.180
H14	-1.632	2.279

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14
C1		1.4962	2.3240	3.4465	3.6127	2.6820	1.3451	2.2796	1.0828	2.2818	3.3766	4.4326	4.6650	3.2020
C2	1.4962		1.3466	3.6127	4.3246	3.7674	2.2968	2.2677	2.2835	1.0820	2.1742	4.3610	5.4046	4.5098
C3	2.3240	1.3466		2.6820	3.7674	3.6484	2.3573	1.4716	3.3472	2.1741	1.0804	3.2146	4.7915	4.6047
C4	3.4465	3.6127	2.6820		1.4962	2.3240	2.2796	1.3451	4.4326	4.6650	3.2020	1.0828	2.2818	3.3766
C5	3.6127	4.3246	3.7674	1.4962		1.3466	2.2677	2.2968	4.3610	5.4046	4.5098	2.2835	1.0820	2.1742
C6	2.6820	3.7674	3.6484	2.3240	1.3466		1.4716	2.3573	3.2146	4.7915	4.6047	3.3472	2.1741	1.0804
C7	1.3451	2.2968	2.3573	2.2796	2.2677	1.4716		1.4607	2.1892	3.3229	3.4027	3.3400	3.3249	2.2811
C8	2.2796	2.2677	1.4716	1.3451	2.2968	2.3573	1.4607		3.3400	3.3249	2.2811	2.1892	3.3229	3.4027
H9	1.0828	2.2835	3.3472	4.4326	4.3610	3.2146	2.1892	3.3400		2.6994	4.3618	5.4555	5.3502	3.4015
H10	2.2818	1.0820	2.1741	4.6650	5.4046	4.7915	3.3229	3.3249	2.6994		2.6422	5.3502	6.4853	5.4556
H11	3.3766	2.1742	1.0804	3.2020	4.5098	4.6047	3.4027	2.2811	4.3618	2.6422		3.4015	5.4556	5.6062
H12	4.4326	4.3610	3.2146	1.0828	2.2835	3.3472	3.3400	2.1892	5.4555	5.3502	3.4015		2.6994	4.3618
H13	4.6650	5.4046	4.7915	2.2818	1.0820	2.1741	3.3249	3.3229	5.3502	6.4853	5.4556	2.6994		2.6422
H14	3.2020	4.5098	4.6047	3.3766	2.1742	1.0804	2.2811	3.4027	3.4015	5.4556	5.6062	4.3618	2.6422

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	109.561	C1	C2	H10	123.716
C1	C7	C6	144.388	C1	C7	C8	108.604
C2	C1	C7	107.754	C2	C1	H9	123.814
C2	C3	C8	107.072	C2	C3	H11	126.893
C3	C2	H10	126.723	C3	C8	C4	144.388
C3	C8	C7	107.008	C4	C5	C6	109.561
C4	C5	H13	123.716	C4	C8	C7	108.604
C5	C4	C8	107.754	C5	C4	H12	123.814
C5	C6	C7	107.072	C5	C6	H14	126.893
C6	C5	H13	126.723	C6	C7	C8	107.008
C7	C1	H9	128.432	C7	C6	H14	126.035
C8	C3	H11	126.035	C8	C4	H12	128.432

All results from a given calculation for C₈H₆ (Pentalene)

using model chemistry: mPW1PW91/6-31G(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	-0.303
2	C	-0.125
3	C	-0.263
4	C	-0.303
5	C	-0.125
6	C	-0.263
7	C	0.280
8	C	0.280
9	H	0.139
10	H	0.135
11	H	0.137
12	H	0.139
13	H	0.135
14	H	0.137

	x	y	z
x	17.475	1.007	0.000
y	1.007	12.015	0.000
z	0.000	0.000	4.921

<r²>	216.149
(<r²>)^1/2	14.702

All results from a given calculation for C8H6 (Pentalene)

using model chemistry: mPW1PW91/6-31G(2df,p)

States and conformations

All results from a given calculation for C₈H₆ (Pentalene)