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	hartrees
Energy at 0K	-307.447906
Energy at 298.15K	-307.453462
HF Energy	-306.354739
Nuclear repulsion energy	313.820088

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3310	3116	0.00
2	A_g	3287	3094	0.00
3	A_g	3276	3084	0.00
4	A_g	1729	1628	0.00
5	A_g	1630	1535	0.00
6	A_g	1417	1334	0.00
7	A_g	1371	1291	0.00
8	A_g	1225	1153	0.00
9	A_g	1141	1074	0.00
10	A_g	982	925	0.00
11	A_g	862	812	0.00
12	A_g	728	686	0.00
13	A_g	664	626	0.00
14	A_u	881	830	3.16
15	A_u	832	783	26.88
16	A_u	717	675	77.59
17	A_u	473	445	1.69
18	A_u	293	276	2.19
19	A_u	144	135	4.18
20	B_g	897	844	0.00
21	B_g	858	807	0.00
22	B_g	745	701	0.00
23	B_g	632	595	0.00
24	B_g	514	484	0.00
25	B_u	3310	3116	30.15
26	B_u	3287	3095	24.67
27	B_u	3276	3084	12.75
28	B_u	1710	1610	10.42
29	B_u	1600	1506	10.62
30	B_u	1385	1304	12.58
31	B_u	1302	1226	13.01
32	B_u	1157	1089	17.88
33	B_u	1072	1009	10.91
34	B_u	969	912	0.26
35	B_u	857	807	5.94
36	B_u	454	427	2.98

Atom	x (Å)	y (Å)
C1	1.346	1.096
C2	2.165	-0.169
C3	1.346	-1.250
C4	-1.346	-1.096
C5	-2.165	0.169
C6	-1.346	1.250
C7	0.044	0.736
C8	-0.044	-0.736
H9	1.771	2.091
H10	3.246	-0.183
H11	1.642	-2.288
H12	-1.771	-2.091
H13	-3.246	0.183
H14	-1.642	2.288

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14
C1		1.5072	2.3458	3.4722	3.6318	2.6970	1.3516	2.2998	1.0819	2.2903	3.3972	4.4582	4.6825	3.2173
C2	1.5072		1.3557	3.6318	4.3436	3.7874	2.3069	2.2803	2.2947	1.0811	2.1825	4.3802	5.4229	4.5314
C3	2.3458	1.3557		2.6970	3.7874	3.6739	2.3752	1.4816	3.3678	2.1790	1.0797	3.2287	4.8108	4.6311
C4	3.4722	3.6318	2.6970		1.5072	2.3458	2.2998	1.3516	4.4582	4.6825	3.2173	1.0819	2.2903	3.3972
C5	3.6318	4.3436	3.7874	1.5072		1.3557	2.2803	2.3069	4.3802	5.4229	4.5314	2.2947	1.0811	2.1825
C6	2.6970	3.7874	3.6739	2.3458	1.3557		1.4816	2.3752	3.2287	4.8108	4.6311	3.3678	2.1790	1.0797
C7	1.3516	2.3069	2.3752	2.2998	2.2803	1.4816		1.4751	2.1953	3.3320	3.4209	3.3595	3.3360	2.2911
C8	2.2998	2.2803	1.4816	1.3516	2.3069	2.3752	1.4751		3.3595	3.3360	2.2911	2.1953	3.3320	3.4209
H9	1.0819	2.2947	3.3678	4.4582	4.3802	3.2287	2.1953	3.3595		2.7108	4.3813	5.4805	5.3677	3.4185
H10	2.2903	1.0811	2.1790	4.6825	5.4229	4.8108	3.3320	3.3360	2.7108		2.6469	5.3677	6.5028	5.4773
H11	3.3972	2.1825	1.0797	3.2173	4.5314	4.6311	3.4209	2.2911	4.3813	2.6469		3.4185	5.4773	5.6327
H12	4.4582	4.3802	3.2287	1.0819	2.2947	3.3678	3.3595	2.1953	5.4805	5.3677	3.4185		2.7108	4.3813
H13	4.6825	5.4229	4.8108	2.2903	1.0811	2.1790	3.3360	3.3320	5.3677	6.5028	5.4773	2.7108		2.6469
H14	3.2173	4.5314	4.6311	3.3972	2.1825	1.0797	2.2911	3.4209	3.4185	5.4773	5.6327	4.3813	2.6469

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	109.932	C1	C2	H10	123.628
C1	C7	C6	144.284	C1	C7	C8	108.822
C2	C1	C7	107.470	C2	C1	H9	123.989
C2	C3	C8	106.883	C2	C3	H11	126.948
C3	C2	H10	126.440	C3	C8	C4	144.284
C3	C8	C7	106.894	C4	C5	C6	109.932
C4	C5	H13	123.628	C4	C8	C7	108.822
C5	C4	C8	107.470	C5	C4	H12	123.989
C5	C6	C7	106.883	C5	C6	H14	126.948
C6	C5	H13	126.440	C6	C7	C8	106.894
C7	C1	H9	128.541	C7	C6	H14	126.170
C8	C3	H11	126.170	C8	C4	H12	128.541

All results from a given calculation for C₈H₆ (Pentalene)

using model chemistry: QCISD/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: QCISD/6-31G**

States and conformations

All results from a given calculation for C₈H₆ (Pentalene)