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	hartrees
Energy at 0K	-307.387133
Energy at 298.15K	-307.392658
HF Energy	-306.343547
Nuclear repulsion energy	313.895205

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3272	3097	0.00
2	A_g	3250	3076	0.00
3	A_g	3239	3066	0.00
4	A_g	1750	1656	0.00
5	A_g	1646	1558	0.00
6	A_g	1418	1342	0.00
7	A_g	1371	1297	0.00
8	A_g	1224	1158	0.00
9	A_g	1142	1081	0.00
10	A_g	988	935	0.00
11	A_g	872	825	0.00
12	A_g	737	697	0.00
13	A_g	667	631	0.00
14	A_u	868	822	6.14
15	A_u	818	774	32.27
16	A_u	709	671	85.90
17	A_u	475	449	1.34
18	A_u	293	278	2.78
19	A_u	142	135	4.34
20	B_g	884	837	0.00
21	B_g	843	798	0.00
22	B_g	743	703	0.00
23	B_g	634	600	0.00
24	B_g	516	488	0.00
25	B_u	3272	3097	24.64
26	B_u	3250	3076	20.71
27	B_u	3240	3067	10.62
28	B_u	1722	1630	4.40
29	B_u	1610	1524	8.24
30	B_u	1380	1306	15.35
31	B_u	1300	1231	12.18
32	B_u	1160	1098	17.48
33	B_u	1075	1017	7.65
34	B_u	973	921	0.21
35	B_u	862	816	4.61
36	B_u	457	432	3.16

Atom	x (Å)	y (Å)
C1	1.345	1.094
C2	2.162	-0.171
C3	1.345	-1.250
C4	-1.345	-1.094
C5	-2.162	0.171
C6	-1.345	1.250
C7	0.044	0.736
C8	-0.044	-0.736
H9	1.774	2.094
H10	3.249	-0.185
H11	1.642	-2.295
H12	-1.774	-2.094
H13	-3.249	0.185
H14	-1.642	2.295

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14
C1		1.5065	2.3445	3.4677	3.6268	2.6945	1.3495	2.2974	1.0878	2.2940	3.4018	4.4598	4.6836	3.2190
C2	1.5065		1.3537	3.6268	4.3384	3.7845	2.3045	2.2775	2.2984	1.0871	2.1862	4.3805	5.4236	4.5335
C3	2.3445	1.3537		2.6945	3.7845	3.6727	2.3743	1.4811	3.3716	2.1823	1.0857	3.2306	4.8133	4.6354
C4	3.4677	3.6268	2.6945		1.5065	2.3445	2.2974	1.3495	4.4598	4.6836	3.2190	1.0878	2.2940	3.4018
C5	3.6268	4.3384	3.7845	1.5065		1.3537	2.2775	2.3045	4.3805	5.4236	4.5335	2.2984	1.0871	2.1862
C6	2.6945	3.7845	3.6727	2.3445	1.3537		1.4811	2.3743	3.2306	4.8133	4.6354	3.3716	2.1823	1.0857
C7	1.3495	2.3045	2.3743	2.2974	2.2775	1.4811		1.4742	2.1991	3.3350	3.4259	3.3632	3.3392	2.2960
C8	2.2974	2.2775	1.4811	1.3495	2.3045	2.3743	1.4742		3.3632	3.3392	2.2960	2.1991	3.3350	3.4259
H9	1.0878	2.2984	3.3716	4.4598	4.3805	3.2306	2.1991	3.3632		2.7149	4.3906	5.4882	5.3736	3.4212
H10	2.2940	1.0871	2.1823	4.6836	5.4236	4.8133	3.3350	3.3392	2.7149		2.6526	5.3736	6.5094	5.4837
H11	3.4018	2.1862	1.0857	3.2190	4.5335	4.6354	3.4259	2.2960	4.3906	2.6526		3.4212	5.4837	5.6429
H12	4.4598	4.3805	3.2306	1.0878	2.2984	3.3716	3.3632	2.1991	5.4882	5.3736	3.4212		2.7149	4.3906
H13	4.6836	5.4236	4.8133	2.2940	1.0871	2.1823	3.3392	3.3350	5.3736	6.5094	5.4837	2.7149		2.6526
H14	3.2190	4.5335	4.6354	3.4018	2.1862	1.0857	2.2960	3.4259	3.4212	5.4837	5.6429	4.3906	2.6526

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	109.991	C1	C2	H10	123.570
C1	C7	C6	144.273	C1	C7	C8	108.818
C2	C1	C7	107.461	C2	C1	H9	123.938
C2	C3	C8	106.820	C2	C3	H11	126.986
C3	C2	H10	126.439	C3	C8	C4	144.273
C3	C8	C7	106.909	C4	C5	C6	109.991
C4	C5	H13	123.570	C4	C8	C7	108.818
C5	C4	C8	107.461	C5	C4	H12	123.938
C5	C6	C7	106.820	C5	C6	H14	126.986
C6	C5	H13	126.439	C6	C7	C8	106.909
C7	C1	H9	128.601	C7	C6	H14	126.194
C8	C3	H11	126.194	C8	C4	H12	128.601

All results from a given calculation for C₈H₆ (Pentalene)

using model chemistry: CCD/6-31G*

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: CCD/6-31G*

States and conformations

All results from a given calculation for C₈H₆ (Pentalene)