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	hartrees
Energy at 0K	-308.391754
Energy at 298.15K	-308.397425
HF Energy	-308.391754
Nuclear repulsion energy	313.938553

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3250	3134	0.00
2	A_g	3229	3114	0.00
3	A_g	3216	3100	0.00
4	A_g	1652	1593	0.00
5	A_g	1552	1497	0.00
6	A_g	1388	1339	0.00
7	A_g	1322	1274	0.00
8	A_g	1195	1152	0.00
9	A_g	1111	1071	0.00
10	A_g	954	920	0.00
11	A_g	850	820	0.00
12	A_g	708	683	0.00
13	A_g	654	630	0.00
14	A_u	926	893	4.88
15	A_u	880	849	17.34
16	A_u	723	697	115.91
17	A_u	510	492	10.68
18	A_u	296	285	1.77
19	A_u	161	155	6.77
20	B_g	926	893	0.00
21	B_g	911	879	0.00
22	B_g	786	758	0.00
23	B_g	666	642	0.00
24	B_g	550	530	0.00
25	B_u	3250	3134	23.71
26	B_u	3230	3114	15.36
27	B_u	3216	3101	14.44
28	B_u	1650	1591	64.56
29	B_u	1540	1485	18.42
30	B_u	1345	1297	16.75
31	B_u	1272	1227	16.84
32	B_u	1127	1086	47.73
33	B_u	1055	1017	10.58
34	B_u	948	914	7.65
35	B_u	847	817	9.96
36	B_u	446	430	3.97

Atom	x (Å)	y (Å)
C1	1.348	1.092
C2	2.170	-0.167
C3	1.348	-1.245
C4	-1.348	-1.092
C5	-2.170	0.167
C6	-1.348	1.245
C7	0.042	0.733
C8	-0.042	-0.733
H9	1.771	2.091
H10	3.255	-0.179
H11	1.643	-2.286
H12	-1.771	-2.091
H13	-3.255	0.179
H14	-1.643	2.286

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14
C1		1.5041	2.3370	3.4694	3.6377	2.6993	1.3542	2.2939	1.0851	2.2921	3.3916	4.4568	4.6918	3.2203
C2	1.5041		1.3561	3.6377	4.3536	3.7904	2.3107	2.2836	2.2929	1.0842	2.1841	4.3865	5.4360	4.5345
C3	2.3370	1.3561		2.6993	3.7904	3.6686	2.3695	1.4807	3.3627	2.1846	1.0829	3.2317	4.8172	4.6273
C4	3.4694	3.6377	2.6993		1.5041	2.3370	2.2939	1.3542	4.4568	4.6918	3.2203	1.0851	2.2921	3.3916
C5	3.6377	4.3536	3.7904	1.5041		1.3561	2.2836	2.3107	4.3865	5.4360	4.5345	2.2929	1.0842	2.1841
C6	2.6993	3.7904	3.6686	2.3370	1.3561		1.4807	2.3695	3.2317	4.8172	4.6273	3.3627	2.1846	1.0829
C7	1.3542	2.3107	2.3695	2.2939	2.2836	1.4807		1.4679	2.1992	3.3395	3.4174	3.3561	3.3427	2.2921
C8	2.2939	2.2836	1.4807	1.3542	2.3107	2.3695	1.4679		3.3561	3.3427	2.2921	2.1992	3.3395	3.4174
H9	1.0851	2.2929	3.3627	4.4568	4.3865	3.2317	2.1992	3.3561		2.7119	4.3794	5.4813	5.3774	3.4203
H10	2.2921	1.0842	2.1846	4.6918	5.4360	4.8172	3.3395	3.3427	2.7119		2.6526	5.3774	6.5190	5.4834
H11	3.3916	2.1841	1.0829	3.2203	4.5345	4.6273	3.4174	2.2921	4.3794	2.6526		3.4203	5.4834	5.6312
H12	4.4568	4.3865	3.2317	1.0851	2.2929	3.3627	3.3561	2.1992	5.4813	5.3774	3.4203		2.7119	4.3794
H13	4.6918	5.4360	4.8172	2.2921	1.0842	2.1846	3.3427	3.3395	5.3774	6.5190	5.4834	2.7119		2.6526
H14	3.2203	4.5345	4.6273	3.3916	2.1841	1.0829	2.2921	3.4174	3.4203	5.4834	5.6312	4.3794	2.6526

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	109.473	C1	C2	H10	123.822
C1	C7	C6	144.376	C1	C7	C8	108.677
C2	C1	C7	107.766	C2	C1	H9	123.840
C2	C3	C8	107.137	C2	C3	H11	126.785
C3	C2	H10	126.705	C3	C8	C4	144.376
C3	C8	C7	106.947	C4	C5	C6	109.473
C4	C5	H13	123.822	C4	C8	C7	108.677
C5	C4	C8	107.766	C5	C4	H12	123.840
C5	C6	C7	107.137	C5	C6	H14	126.785
C6	C5	H13	126.705	C6	C7	C8	106.947
C7	C1	H9	128.394	C7	C6	H14	126.078
C8	C3	H11	126.078	C8	C4	H12	128.394

All results from a given calculation for C₈H₆ (Pentalene)

using model chemistry: B3LYP/6-31+G**

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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Number	Element	Mulliken
1	C	-0.111
2	C	-0.036
3	C	-0.269
4	C	-0.111
5	C	-0.036
6	C	-0.269
7	C	0.017
8	C	0.017
9	H	0.134
10	H	0.131
11	H	0.133
12	H	0.134
13	H	0.131
14	H	0.133

	x	y	z
x	19.362	1.062	0.000
y	1.062	13.403	0.000
z	0.000	0.000	7.638

<r²>	219.404
(<r²>)^1/2	14.812

All results from a given calculation for C8H6 (Pentalene)

using model chemistry: B3LYP/6-31+G**

States and conformations

All results from a given calculation for C₈H₆ (Pentalene)