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	hartrees
Energy at 0K	-308.389039
Energy at 298.15K	-308.394738
HF Energy	-308.389039
Nuclear repulsion energy	313.497075

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3241	3143	0.00
2	A_g	3218	3121	0.00
3	A_g	3204	3108	0.00
4	A_g	1659	1609	0.00
5	A_g	1561	1514	0.00
6	A_g	1377	1335	0.00
7	A_g	1313	1273	0.00
8	A_g	1179	1143	0.00
9	A_g	1089	1056	0.00
10	A_g	948	919	0.00
11	A_g	851	825	0.00
12	A_g	708	687	0.00
13	A_g	655	635	0.00
14	A_u	931	903	3.82
15	A_u	882	855	10.38
16	A_u	728	706	68.64
17	A_u	515	499	8.42
18	A_u	297	289	1.08
19	A_u	163	158	5.04
20	B_g	926	898	0.00
21	B_g	916	889	0.00
22	B_g	792	768	0.00
23	B_g	669	649	0.00
24	B_g	552	536	0.00
25	B_u	3240	3143	24.45
26	B_u	3219	3122	15.15
27	B_u	3205	3109	14.36
28	B_u	1659	1609	49.27
29	B_u	1548	1502	15.38
30	B_u	1328	1288	18.33
31	B_u	1251	1213	17.13
32	B_u	1110	1077	45.87
33	B_u	1049	1017	4.69
34	B_u	939	911	7.61
35	B_u	845	820	8.33
36	B_u	443	430	3.56

Atom	x (Å)	y (Å)
C1	1.349	1.094
C2	2.173	-0.167
C3	1.349	-1.246
C4	-1.349	-1.094
C5	-2.173	0.167
C6	-1.349	1.246
C7	0.042	0.734
C8	-0.042	-0.734
H9	1.775	2.099
H10	3.263	-0.180
H11	1.647	-2.293
H12	-1.775	-2.099
H13	-3.263	0.180
H14	-1.647	2.293

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14
C1		1.5060	2.3395	3.4736	3.6416	2.7023	1.3558	2.2968	1.0916	2.2994	3.4003	4.4669	4.7020	3.2273
C2	1.5060		1.3571	3.6416	4.3580	3.7943	2.3133	2.2859	2.3008	1.0908	2.1904	4.3947	5.4469	4.5434
C3	2.3395	1.3571		2.7023	3.7943	3.6722	2.3721	1.4821	3.3717	2.1909	1.0893	3.2382	4.8276	4.6368
C4	3.4736	3.6416	2.7023		1.5060	2.3395	2.2968	1.3558	4.4669	4.7020	3.2273	1.0916	2.2994	3.4003
C5	3.6416	4.3580	3.7943	1.5060		1.3571	2.2859	2.3133	4.3947	5.4469	4.5434	2.3008	1.0908	2.1904
C6	2.7023	3.7943	3.6722	2.3395	1.3571		1.4821	2.3721	3.2382	4.8276	4.6368	3.3717	2.1909	1.0893
C7	1.3558	2.3133	2.3721	2.2968	2.2859	1.4821		1.4701	2.2060	3.3485	3.4264	3.3654	3.3513	2.2988
C8	2.2968	2.2859	1.4821	1.3558	2.3133	2.3721	1.4701		3.3654	3.3513	2.2988	2.2060	3.3485	3.4264
H9	1.0916	2.3008	3.3717	4.4669	4.3947	3.2382	2.2060	3.3654		2.7222	4.3944	5.4975	5.3911	3.4271
H10	2.2994	1.0908	2.1909	4.7020	5.4469	4.8276	3.3485	3.3513	2.7222		2.6606	5.3911	6.5365	5.4981
H11	3.4003	2.1904	1.0893	3.2273	4.5434	4.6368	3.4264	2.2988	4.3944	2.6606		3.4271	5.4981	5.6470
H12	4.4669	4.3947	3.2382	1.0916	2.3008	3.3717	3.3654	2.2060	5.4975	5.3911	3.4271		2.7222	4.3944
H13	4.7020	5.4469	4.8276	2.2994	1.0908	2.1909	3.3513	3.3485	5.3911	6.5365	5.4981	2.7222		2.6606
H14	3.2273	4.5434	4.6368	3.4003	2.1904	1.0893	2.2988	3.4264	3.4271	5.4981	5.6470	4.3944	2.6606

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	109.487	C1	C2	H10	123.835
C1	C7	C6	144.403	C1	C7	C8	108.666
C2	C1	C7	107.752	C2	C1	H9	123.905
C2	C3	C8	107.164	C2	C3	H11	126.762
C3	C2	H10	126.678	C3	C8	C4	144.403
C3	C8	C7	106.931	C4	C5	C6	109.487
C4	C5	H13	123.835	C4	C8	C7	108.666
C5	C4	C8	107.752	C5	C4	H12	123.905
C5	C6	C7	107.164	C5	C6	H14	126.762
C6	C5	H13	126.678	C6	C7	C8	106.931
C7	C1	H9	128.343	C7	C6	H14	126.074
C8	C3	H11	126.074	C8	C4	H12	128.343

All results from a given calculation for C₈H₆ (Pentalene)

using model chemistry: B3LYP/cc-pVDZ

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	-0.056
2	C	0.045
3	C	-0.017
4	C	-0.056
5	C	0.045
6	C	-0.017
7	C	0.120
8	C	0.120
9	H	-0.029
10	H	-0.030
11	H	-0.034
12	H	-0.029
13	H	-0.030
14	H	-0.034

	x	y	z
x	18.123	1.088	0.000
y	1.088	12.513	0.000
z	0.000	0.000	4.580

<r²>	219.435
(<r²>)^1/2	14.813

All results from a given calculation for C8H6 (Pentalene)

using model chemistry: B3LYP/cc-pVDZ

States and conformations

All results from a given calculation for C₈H₆ (Pentalene)