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	hartrees
Energy at 0K	-306.321600
Energy at 298.15K	-306.327370
HF Energy	-306.321600
Nuclear repulsion energy	313.621485

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3296	3175	0.00
2	A_g	3273	3153	0.00
3	A_g	3263	3143	0.00
4	A_g	1664	1603	0.00
5	A_g	1566	1509	0.00
6	A_g	1381	1330	0.00
7	A_g	1326	1277	0.00
8	A_g	1200	1156	0.00
9	A_g	1143	1102	0.00
10	A_g	936	902	0.00
11	A_g	855	824	0.00
12	A_g	742	715	0.00
13	A_g	665	641	0.00
14	A_u	962	927	2.17
15	A_u	905	872	27.58
16	A_u	745	718	124.41
17	A_u	525	506	14.05
18	A_u	299	288	1.97
19	A_u	155	149	10.89
20	B_g	961	925	0.00
21	B_g	926	892	0.00
22	B_g	788	759	0.00
23	B_g	671	647	0.00
24	B_g	562	542	0.00
25	B_u	3296	3175	16.99
26	B_u	3274	3154	6.02
27	B_u	3264	3144	5.38
28	B_u	1666	1605	40.02
29	B_u	1554	1497	12.62
30	B_u	1363	1313	19.37
31	B_u	1291	1243	17.05
32	B_u	1155	1112	46.11
33	B_u	1061	1023	21.85
34	B_u	931	897	3.65
35	B_u	890	857	8.35
36	B_u	447	431	4.29

Atom	x (Å)	y (Å)
C1	1.348	1.097
C2	2.173	-0.169
C3	1.348	-1.245
C4	-1.348	-1.097
C5	-2.173	0.169
C6	-1.348	1.245
C7	0.045	0.736
C8	-0.045	-0.736
H9	1.772	2.091
H10	3.253	-0.180
H11	1.640	-2.285
H12	-1.772	-2.091
H13	-3.253	0.180
H14	-1.640	2.285

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14
C1		1.5104	2.3416	3.4757	3.6409	2.7006	1.3524	2.3022	1.0815	2.2932	3.3936	4.4610	4.6921	3.2155
C2	1.5104		1.3554	3.6409	4.3582	3.7942	2.3126	2.2887	2.2957	1.0809	2.1815	4.3883	5.4372	4.5336
C3	2.3416	1.3554		2.7006	3.7942	3.6705	2.3719	1.4829	3.3634	2.1828	1.0795	3.2332	4.8172	4.6245
C4	3.4757	3.6409	2.7006		1.5104	2.3416	2.3022	1.3524	4.4610	4.6921	3.2155	1.0815	2.2932	3.3936
C5	3.6409	4.3582	3.7942	1.5104		1.3554	2.2887	2.3126	4.3883	5.4372	4.5336	2.2957	1.0809	2.1815
C6	2.7006	3.7942	3.6705	2.3416	1.3554		1.4829	2.3719	3.2332	4.8172	4.6245	3.3634	2.1828	1.0795
C7	1.3524	2.3126	2.3719	2.3022	2.2887	1.4829		1.4756	2.1956	3.3370	3.4162	3.3613	3.3448	2.2877
C8	2.3022	2.2887	1.4829	1.3524	2.3126	2.3719	1.4756		3.3613	3.3448	2.2877	2.1956	3.3370	3.4162
H9	1.0815	2.2957	3.3634	4.4610	4.3883	3.2332	2.1956	3.3613		2.7115	4.3780	5.4827	5.3770	3.4174
H10	2.2932	1.0809	2.1828	4.6921	5.4372	4.8172	3.3370	3.3448	2.7115		2.6522	5.3770	6.5168	5.4786
H11	3.3936	2.1815	1.0795	3.2155	4.5336	4.6245	3.4162	2.2877	4.3780	2.6522		3.4174	5.4786	5.6242
H12	4.4610	4.3883	3.2332	1.0815	2.2957	3.3634	3.3613	2.1956	5.4827	5.3770	3.4174		2.7115	4.3780
H13	4.6921	5.4372	4.8172	2.2932	1.0809	2.1828	3.3448	3.3370	5.3770	6.5168	5.4786	2.7115		2.6522
H14	3.2155	4.5336	4.6245	3.3936	2.1815	1.0795	2.2877	3.4162	3.4174	5.4786	5.6242	4.3780	2.6522

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	109.469	C1	C2	H10	123.641
C1	C7	C6	144.500	C1	C7	C8	108.911
C2	C1	C7	107.636	C2	C1	H9	123.841
C2	C3	C8	107.395	C2	C3	H11	126.884
C3	C2	H10	126.890	C3	C8	C4	144.500
C3	C8	C7	106.589	C4	C5	C6	109.469
C4	C5	H13	123.641	C4	C8	C7	108.911
C5	C4	C8	107.636	C5	C4	H12	123.841
C5	C6	C7	107.395	C5	C6	H14	126.884
C6	C5	H13	126.890	C6	C7	C8	106.589
C7	C1	H9	128.523	C7	C6	H14	125.721
C8	C3	H11	125.721	C8	C4	H12	128.523

All results from a given calculation for C₈H₆ (Pentalene)

using model chemistry: HSEh1PBE/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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Number	Element	Mulliken
1	C	-0.229
2	C	-0.239
3	C	-0.184
4	C	-0.229
5	C	-0.239
6	C	-0.184
7	C	-0.005
8	C	-0.005
9	H	0.221
10	H	0.219
11	H	0.217
12	H	0.221
13	H	0.219
14	H	0.217

	x	y	z
x	16.319	1.206	0.000
y	1.206	11.142	0.000
z	0.000	0.000	3.001

<r²>	218.828
(<r²>)^1/2	14.793

All results from a given calculation for C8H6 (Pentalene)

using model chemistry: HSEh1PBE/3-21G

States and conformations

All results from a given calculation for C₈H₆ (Pentalene)