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	hartrees
Energy at 0K	-305.378209
Energy at 298.15K	-305.383637
HF Energy	-304.617700
Nuclear repulsion energy	309.761774

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3222	3097	0.00
2	A_g	3201	3076	0.00
3	A_g	3190	3066	0.00
4	A_g	1644	1580	0.00
5	A_g	1545	1484	0.00
6	A_g	1363	1310	0.00
7	A_g	1302	1252	0.00
8	A_g	1168	1123	0.00
9	A_g	1145	1101	0.00
10	A_g	885	850	0.00
11	A_g	822	791	0.00
12	A_g	746	717	0.00
13	A_g	640	615	0.00
14	A_u	876	842	3.80
15	A_u	817	785	35.42
16	A_u	702	675	101.20
17	A_u	489	470	3.92
18	A_u	289	277	2.99
19	A_u	137	131	8.14
20	B_g	886	852	0.00
21	B_g	831	798	0.00
22	B_g	730	702	0.00
23	B_g	627	603	0.00
24	B_g	523	502	0.00
25	B_u	3222	3097	26.62
26	B_u	3201	3077	15.23
27	B_u	3191	3067	5.97
28	B_u	1628	1565	5.65
29	B_u	1519	1460	4.78
30	B_u	1359	1306	12.45
31	B_u	1286	1236	10.19
32	B_u	1150	1106	12.40
33	B_u	1022	982	13.55
34	B_u	894	859	2.04
35	B_u	866	832	3.25
36	B_u	438	421	3.10

Atom	x (Å)	y (Å)
C1	1.361	1.112
C2	2.192	-0.180
C3	1.361	-1.266
C4	-1.361	-1.112
C5	-2.192	0.180
C6	-1.361	1.266
C7	0.050	0.749
C8	-0.050	-0.749
H9	1.792	2.111
H10	3.278	-0.195
H11	1.655	-2.311
H12	-1.792	-2.111
H13	-3.278	0.195
H14	-1.655	2.311

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14
C1		1.5359	2.3784	3.5157	3.6736	2.7272	1.3608	2.3356	1.0873	2.3200	3.4357	4.5086	4.7295	3.2463
C2	1.5359		1.3676	3.6736	4.3987	3.8364	2.3347	2.3130	2.3251	1.0864	2.1978	4.4270	5.4831	4.5833
C3	2.3784	1.3676		2.7272	3.8364	3.7186	2.4044	1.5032	3.4042	2.1961	1.0853	3.2643	4.8643	4.6796
C4	3.5157	3.6736	2.7272		1.5359	2.3784	2.3356	1.3608	4.5086	4.7295	3.2463	1.0873	2.3200	3.4357
C5	3.6736	4.3987	3.8364	1.5359		1.3676	2.3130	2.3347	4.4270	5.4831	4.5833	2.3251	1.0864	2.1978
C6	2.7272	3.8364	3.7186	2.3784	1.3676		1.5032	2.4044	3.2643	4.8643	4.6796	3.4042	2.1961	1.0853
C7	1.3608	2.3347	2.4044	2.3356	2.3130	1.5032		1.5011	2.2109	3.3635	3.4556	3.4012	3.3741	2.3126
C8	2.3356	2.3130	1.5032	1.3608	2.3347	2.4044	1.5011		3.4012	3.3741	2.3126	2.2109	3.3635	3.4556
H9	1.0873	2.3251	3.4042	4.5086	4.4270	3.2643	2.2109	3.4012		2.7430	4.4237	5.5371	5.4200	3.4530
H10	2.3200	1.0864	2.1961	4.7295	5.4831	4.8643	3.3635	3.3741	2.7430		2.6670	5.4200	6.5682	5.5335
H11	3.4357	2.1978	1.0853	3.2463	4.5833	4.6796	3.4556	2.3126	4.4237	2.6670		3.4530	5.5335	5.6855
H12	4.5086	4.4270	3.2643	1.0873	2.3251	3.4042	3.4012	2.2109	5.5371	5.4200	3.4530		2.7430	4.4237
H13	4.7295	5.4831	4.8643	2.3200	1.0864	2.1961	3.3741	3.3635	5.4200	6.5682	5.5335	2.7430		2.6670
H14	3.2463	4.5833	4.6796	3.4357	2.1978	1.0853	2.3126	3.4556	3.4530	5.5335	5.6855	4.4237	2.6670

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	109.866	C1	C2	H10	123.523
C1	C7	C6	144.388	C1	C7	C8	109.291
C2	C1	C7	107.260	C2	C1	H9	123.943
C2	C3	C8	107.262	C2	C3	H11	126.891
C3	C2	H10	126.611	C3	C8	C4	144.388
C3	C8	C7	106.321	C4	C5	C6	109.866
C4	C5	H13	123.523	C4	C8	C7	109.291
C5	C4	C8	107.260	C5	C4	H12	123.943
C5	C6	C7	107.262	C5	C6	H14	126.891
C6	C5	H13	126.611	C6	C7	C8	106.321
C7	C1	H9	128.797	C7	C6	H14	125.847
C8	C3	H11	125.847	C8	C4	H12	128.797

All results from a given calculation for C₈H₆ (Pentalene)

using model chemistry: QCISD/3-21G*

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/3-21G*

States and conformations

All results from a given calculation for C₈H₆ (Pentalene)