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	hartrees
Energy at 0K	-307.647334
Energy at 298.15K	-307.652625
HF Energy	-306.406171
Nuclear repulsion energy	314.027700

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3273	3105	0.00
2	A_g	3250	3083	0.00
3	A_g	3235	3069	0.00
4	A_g	1633	1549	0.00
5	A_g	1545	1465	0.00
6	A_g	1394	1322	0.00
7	A_g	1326	1258	0.00
8	A_g	1196	1135	0.00
9	A_g	1103	1046	0.00
10	A_g	980	930	0.00
11	A_g	864	819	0.00
12	A_g	715	678	0.00
13	A_g	660	626	0.00
14	A_u	840	796	3.66
15	A_u	795	755	23.71
16	A_u	680	645	98.72
17	A_u	446	423	3.35
18	A_u	285	271	1.93
19	A_u	77	73	6.41
20	B_g	873	828	0.00
21	B_g	833	790	0.00
22	B_g	702	666	0.00
23	B_g	582	552	0.00
24	B_g	504	479	0.00
25	B_u	3273	3105	21.84
26	B_u	3251	3084	9.43
27	B_u	3236	3070	13.40
28	B_u	1631	1547	33.99
29	B_u	1519	1441	11.05
30	B_u	1341	1272	16.56
31	B_u	1267	1202	17.91
32	B_u	1130	1072	36.42
33	B_u	1058	1003	3.22
34	B_u	965	916	4.92
35	B_u	844	800	4.97
36	B_u	443	420	3.39

Atom	x (Å)	y (Å)
C1	1.346	1.096
C2	2.169	-0.158
C3	1.346	-1.241
C4	-1.346	-1.096
C5	-2.169	0.158
C6	-1.346	1.241
C7	0.038	0.731
C8	-0.038	-0.731
H9	1.767	2.097
H10	3.253	-0.169
H11	1.644	-2.282
H12	-1.767	-2.097
H13	-3.253	0.169
H14	-1.644	2.282

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14
C1		1.4996	2.3366	3.4725	3.6388	2.6969	1.3584	2.2927	1.0853	2.2885	3.3910	4.4595	4.6925	3.2170
C2	1.4996		1.3599	3.6388	4.3498	3.7835	2.3092	2.2805	2.2900	1.0844	2.1880	4.3877	5.4325	4.5268
C3	2.3366	1.3599		2.6969	3.7835	3.6617	2.3665	1.4751	3.3636	2.1874	1.0829	3.2289	4.8111	4.6206
C4	3.4725	3.6388	2.6969		1.4996	2.3366	2.2927	1.3584	4.4595	4.6925	3.2170	1.0853	2.2885	3.3910
C5	3.6388	4.3498	3.7835	1.4996		1.3599	2.2805	2.3092	4.3877	5.4325	4.5268	2.2900	1.0844	2.1880
C6	2.6969	3.7835	3.6617	2.3366	1.3599		1.4751	2.3665	3.2289	4.8111	4.6206	3.3636	2.1874	1.0829
C7	1.3584	2.3092	2.3665	2.2927	2.2805	1.4751		1.4647	2.2030	3.3392	3.4144	3.3549	3.3392	2.2876
C8	2.2927	2.2805	1.4751	1.3584	2.3092	2.3665	1.4647		3.3549	3.3392	2.2876	2.2030	3.3392	3.4144
H9	1.0853	2.2900	3.3636	4.4595	4.3877	3.2289	2.2030	3.3549		2.7099	4.3802	5.4838	5.3777	3.4159
H10	2.2885	1.0844	2.1874	4.6925	5.4325	4.8111	3.3392	3.3392	2.7099		2.6560	5.3777	6.5158	5.4765
H11	3.3910	2.1880	1.0829	3.2170	4.5268	4.6206	3.4144	2.2876	4.3802	2.6560		3.4159	5.4765	5.6248
H12	4.4595	4.3877	3.2289	1.0853	2.2900	3.3636	3.3549	2.2030	5.4838	5.3777	3.4159		2.7099	4.3802
H13	4.6925	5.4325	4.8111	2.2885	1.0844	2.1874	3.3392	3.3392	5.3777	6.5158	5.4765	2.7099		2.6560
H14	3.2170	4.5268	4.6206	3.3910	2.1880	1.0829	2.2876	3.4144	3.4159	5.4765	5.6248	4.3802	2.6560

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	109.503	C1	C2	H10	123.867
C1	C7	C6	144.232	C1	C7	C8	108.549
C2	C1	C7	107.695	C2	C1	H9	123.943
C2	C3	C8	107.035	C2	C3	H11	126.825
C3	C2	H10	126.630	C3	C8	C4	144.232
C3	C8	C7	107.218	C4	C5	C6	109.503
C4	C5	H13	123.867	C4	C8	C7	108.549
C5	C4	C8	107.695	C5	C4	H12	123.943
C5	C6	C7	107.035	C5	C6	H14	126.825
C6	C5	H13	126.630	C6	C7	C8	107.218
C7	C1	H9	128.362	C7	C6	H14	126.140
C8	C3	H11	126.140	C8	C4	H12	128.362

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)