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	hartrees
Energy at 0K	-307.494763
Energy at 298.15K	-307.500233
HF Energy	-306.396217
Nuclear repulsion energy	313.056771

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3240	3102	0.00
2	A_g	3218	3081	0.00
3	A_g	3207	3070	0.00
4	A_g	1704	1632	0.00
5	A_g	1601	1533	0.00
6	A_g	1392	1333	0.00
7	A_g	1346	1289	0.00
8	A_g	1201	1150	0.00
9	A_g	1119	1071	0.00
10	A_g	969	928	0.00
11	A_g	855	819	0.00
12	A_g	723	692	0.00
13	A_g	659	631	0.00
14	A_u	853	817	6.18
15	A_u	806	772	33.13
16	A_u	696	667	103.04
17	A_u	470	450	3.48
18	A_u	289	277	3.55
19	A_u	138	133	6.79
20	B_g	871	834	0.00
21	B_g	833	798	0.00
22	B_g	735	704	0.00
23	B_g	625	598	0.00
24	B_g	514	492	0.00
25	B_u	3240	3102	29.31
26	B_u	3218	3081	27.18
27	B_u	3208	3071	11.28
28	B_u	1686	1615	9.57
29	B_u	1573	1506	12.13
30	B_u	1355	1297	17.42
31	B_u	1277	1222	13.98
32	B_u	1137	1088	24.80
33	B_u	1057	1012	8.76
34	B_u	955	914	0.70
35	B_u	851	815	5.57
36	B_u	448	429	3.51

Atom	x (Å)	y (Å)
C1	1.349	1.097
C2	2.170	-0.173
C3	1.349	-1.253
C4	-1.349	-1.097
C5	-2.170	0.173
C6	-1.349	1.253
C7	0.044	0.738
C8	-0.044	-0.738
H9	1.776	2.097
H10	3.257	-0.189
H11	1.646	-2.297
H12	-1.776	-2.097
H13	-3.257	0.189
H14	-1.646	2.297

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14
C1		1.5123	2.3503	3.4775	3.6386	2.7025	1.3534	2.3037	1.0877	2.3009	3.4074	4.4687	4.6950	3.2269
C2	1.5123		1.3572	3.6386	4.3544	3.7973	2.3129	2.2854	2.3043	1.0870	2.1882	4.3905	5.4396	4.5463
C3	2.3503	1.3572		2.7025	3.7973	3.6827	2.3805	1.4856	3.3779	2.1852	1.0855	3.2368	4.8267	4.6453
C4	3.4775	3.6386	2.7025		1.5123	2.3503	2.3037	1.3534	4.4687	4.6950	3.2269	1.0877	2.3009	3.4074
C5	3.6386	4.3544	3.7973	1.5123		1.3572	2.2854	2.3129	4.3905	5.4396	4.5463	2.3043	1.0870	2.1882
C6	2.7025	3.7973	3.6827	2.3503	1.3572		1.4856	2.3805	3.2368	4.8267	4.6453	3.3779	2.1852	1.0855
C7	1.3534	2.3129	2.3805	2.3037	2.2854	1.4856		1.4780	2.2017	3.3439	3.4319	3.3691	3.3468	2.3001
C8	2.3037	2.2854	1.4856	1.3534	2.3129	2.3805	1.4780		3.3691	3.3468	2.3001	2.2017	3.3439	3.4319
H9	1.0877	2.3043	3.3779	4.4687	4.3905	3.2368	2.2017	3.3691		2.7241	4.3967	5.4965	5.3829	3.4280
H10	2.3009	1.0870	2.1852	4.6950	5.4396	4.8267	3.3439	3.3468	2.7241		2.6537	5.3829	6.5254	5.4977
H11	3.4074	2.1882	1.0855	3.2269	4.5463	4.6453	3.4319	2.3001	4.3967	2.6537		3.4280	5.4977	5.6527
H12	4.4687	4.3905	3.2368	1.0877	2.3043	3.3779	3.3691	2.2017	5.4965	5.3829	3.4280		2.7241	4.3967
H13	4.6950	5.4396	4.8267	2.3009	1.0870	2.1852	3.3468	3.3439	5.3829	6.5254	5.4977	2.7241		2.6537
H14	3.2269	4.5463	4.6453	3.4074	2.1882	1.0855	2.3001	3.4319	3.4280	5.4977	5.6527	4.3967	2.6537

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	109.864	C1	C2	H10	123.725
C1	C7	C6	144.292	C1	C7	C8	108.826
C2	C1	C7	107.498	C2	C1	H9	124.000
C2	C3	C8	106.930	C2	C3	H11	126.863
C3	C2	H10	126.411	C3	C8	C4	144.292
C3	C8	C7	106.882	C4	C5	C6	109.864
C4	C5	H13	123.725	C4	C8	C7	108.826
C5	C4	C8	107.498	C5	C4	H12	124.000
C5	C6	C7	106.930	C5	C6	H14	126.863
C6	C5	H13	126.411	C6	C7	C8	106.882
C7	C1	H9	128.503	C7	C6	H14	126.207
C8	C3	H11	126.207	C8	C4	H12	128.503

All results from a given calculation for C₈H₆ (Pentalene)

using model chemistry: QCISD/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: QCISD/6-311G*

States and conformations

All results from a given calculation for C₈H₆ (Pentalene)