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	hartrees
Energy at 0K	-307.602792
Energy at 298.15K	-307.608045
HF Energy	-306.394545
Nuclear repulsion energy	314.012902

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3265	3093	0.00
2	A_g	3244	3072	0.00
3	A_g	3229	3058	0.00
4	A_g	1634	1548	0.00
5	A_g	1548	1466	0.00
6	A_g	1399	1325	0.00
7	A_g	1329	1259	0.00
8	A_g	1202	1138	0.00
9	A_g	1112	1053	0.00
10	A_g	983	931	0.00
11	A_g	866	820	0.00
12	A_g	716	678	0.00
13	A_g	661	626	0.00
14	A_u	814	771	9.96
15	A_u	769	728	26.94
16	A_u	667	631	110.28
17	A_u	448	424	3.23
18	A_u	287	271	2.37
19	A_u	81	77	6.53
20	B_g	854	809	0.00
21	B_g	803	760	0.00
22	B_g	699	662	0.00
23	B_g	593	562	0.00
24	B_g	510	483	0.00
25	B_u	3265	3093	24.64
26	B_u	3244	3073	11.48
27	B_u	3230	3059	14.41
28	B_u	1633	1547	32.02
29	B_u	1523	1442	10.83
30	B_u	1347	1276	19.38
31	B_u	1276	1209	18.42
32	B_u	1136	1076	39.88
33	B_u	1063	1006	3.66
34	B_u	969	918	5.39
35	B_u	846	802	4.86
36	B_u	443	420	3.70

Atom	x (Å)	y (Å)
C1	1.347	1.096
C2	2.169	-0.157
C3	1.347	-1.240
C4	-1.347	-1.096
C5	-2.169	0.157
C6	-1.347	1.240
C7	0.038	0.731
C8	-0.038	-0.731
H9	1.768	2.097
H10	3.254	-0.169
H11	1.646	-2.282
H12	-1.768	-2.097
H13	-3.254	0.169
H14	-1.646	2.282

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14
C1		1.4994	2.3364	3.4728	3.6391	2.6971	1.3585	2.2929	1.0862	2.2892	3.3913	4.4608	4.6933	3.2191
C2	1.4994		1.3599	3.6391	4.3499	3.7835	2.3091	2.2807	2.2903	1.0851	2.1879	4.3890	5.4333	4.5285
C3	2.3364	1.3599		2.6971	3.7835	3.6614	2.3663	1.4752	3.3641	2.1877	1.0839	3.2301	4.8119	4.6219
C4	3.4728	3.6391	2.6971		1.4994	2.3364	2.2929	1.3585	4.4608	4.6933	3.2191	1.0862	2.2892	3.3913
C5	3.6391	4.3499	3.7835	1.4994		1.3599	2.2807	2.3091	4.3890	5.4333	4.5285	2.2903	1.0851	2.1879
C6	2.6971	3.7835	3.6614	2.3364	1.3599		1.4752	2.3663	3.2301	4.8119	4.6219	3.3641	2.1877	1.0839
C7	1.3585	2.3091	2.3663	2.2929	2.2807	1.4752		1.4646	2.2041	3.3399	3.4155	3.3560	3.3399	2.2893
C8	2.2929	2.2807	1.4752	1.3585	2.3091	2.3663	1.4646		3.3560	3.3399	2.2893	2.2041	3.3399	3.4155
H9	1.0862	2.2903	3.3641	4.4608	4.3890	3.2301	2.2041	3.3560		2.7107	4.3810	5.4860	5.3794	3.4189
H10	2.2892	1.0851	2.1877	4.6933	5.4333	4.8119	3.3399	3.3399	2.7107		2.6549	5.3794	6.5173	5.4793
H11	3.3913	2.1879	1.0839	3.2191	4.5285	4.6219	3.4155	2.2893	4.3810	2.6549		3.4189	5.4793	5.6274
H12	4.4608	4.3890	3.2301	1.0862	2.2903	3.3641	3.3560	2.2041	5.4860	5.3794	3.4189		2.7107	4.3810
H13	4.6933	5.4333	4.8119	2.2892	1.0851	2.1877	3.3399	3.3399	5.3794	6.5173	5.4793	2.7107		2.6549
H14	3.2191	4.5285	4.6219	3.3913	2.1879	1.0839	2.2893	3.4155	3.4189	5.4793	5.6274	4.3810	2.6549

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	109.503	C1	C2	H10	123.900
C1	C7	C6	144.239	C1	C7	C8	108.558
C2	C1	C7	107.692	C2	C1	H9	123.920
C2	C3	C8	107.045	C2	C3	H11	126.728
C3	C2	H10	126.597	C3	C8	C4	144.239
C3	C8	C7	107.203	C4	C5	C6	109.503
C4	C5	H13	123.900	C4	C8	C7	108.558
C5	C4	C8	107.692	C5	C4	H12	123.920
C5	C6	C7	107.045	C5	C6	H14	126.728
C6	C5	H13	126.597	C6	C7	C8	107.203
C7	C1	H9	128.388	C7	C6	H14	126.227
C8	C3	H11	126.227	C8	C4	H12	128.388

All results from a given calculation for C₈H₆ (Pentalene)

using model chemistry: MP2=FULL/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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All results from a given calculation for C8H6 (Pentalene)

using model chemistry: MP2=FULL/6-311G*

States and conformations

All results from a given calculation for C₈H₆ (Pentalene)