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	hartrees
Energy at 0K	-308.476074
Energy at 298.15K	-308.481791
HF Energy	-308.476074
Nuclear repulsion energy	315.231259

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3233	3125	0.00
2	A_g	3211	3104	0.00
3	A_g	3197	3091	0.00
4	A_g	1649	1594	0.00
5	A_g	1552	1500	0.00
6	A_g	1382	1336	0.00
7	A_g	1319	1275	0.00
8	A_g	1191	1151	0.00
9	A_g	1112	1075	0.00
10	A_g	946	915	0.00
11	A_g	852	823	0.00
12	A_g	714	690	0.00
13	A_g	654	633	0.00
14	A_u	932	901	5.13
15	A_u	886	857	16.24
16	A_u	724	700	93.36
17	A_u	515	498	9.55
18	A_u	296	286	1.52
19	A_u	156	151	6.16
20	B_g	932	901	0.00
21	B_g	916	885	0.00
22	B_g	788	762	0.00
23	B_g	667	645	0.00
24	B_g	554	536	0.00
25	B_u	3232	3125	23.15
26	B_u	3212	3105	15.54
27	B_u	3198	3091	13.96
28	B_u	1647	1592	49.34
29	B_u	1539	1488	14.99
30	B_u	1346	1301	17.23
31	B_u	1271	1228	15.05
32	B_u	1124	1086	40.98
33	B_u	1055	1020	12.53
34	B_u	940	909	5.94
35	B_u	855	826	8.91
36	B_u	445	430	3.52

Atom	x (Å)	y (Å)
C1	1.341	1.085
C2	2.160	-0.172
C3	1.341	-1.241
C4	-1.341	-1.085
C5	-2.160	0.172
C6	-1.341	1.241
C7	0.043	0.730
C8	-0.043	-0.730
H9	1.764	2.079
H10	3.239	-0.186
H11	1.635	-2.279
H12	-1.764	-2.079
H13	-3.239	0.186
H14	-1.635	2.279

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14
C1		1.4999	2.3263	3.4501	3.6180	2.6868	1.3458	2.2825	1.0804	2.2846	3.3765	4.4333	4.6676	3.2064
C2	1.4999		1.3469	3.6180	4.3332	3.7753	2.3009	2.2724	2.2855	1.0796	2.1713	4.3629	5.4109	4.5171
C3	2.3263	1.3469		2.6868	3.7753	3.6548	2.3603	1.4755	3.3473	2.1716	1.0781	3.2163	4.7977	4.6094
C4	3.4501	3.6180	2.6868		1.4999	2.3263	2.2825	1.3458	4.4333	4.6676	3.2064	1.0804	2.2846	3.3765
C5	3.6180	4.3332	3.7753	1.4999		1.3469	2.2724	2.3009	4.3629	5.4109	4.5171	2.2855	1.0796	2.1713
C6	2.6868	3.7753	3.6548	2.3263	1.3469		1.4755	2.3603	3.2163	4.7977	4.6094	3.3473	2.1716	1.0781
C7	1.3458	2.3009	2.3603	2.2825	2.2724	1.4755		1.4624	2.1870	3.3250	3.4038	3.3401	3.3269	2.2833
C8	2.2825	2.2724	1.4755	1.3458	2.3009	2.3603	1.4624		3.3401	3.3269	2.2833	2.1870	3.3250	3.4038
H9	1.0804	2.2855	3.3473	4.4333	4.3629	3.2163	2.1870	3.3401		2.7035	4.3597	5.4534	5.3494	3.4048
H10	2.2846	1.0796	2.1716	4.6676	5.4109	4.7977	3.3250	3.3269	2.7035		2.6366	5.3494	6.4892	5.4620
H11	3.3765	2.1713	1.0781	3.2064	4.5171	4.6094	3.4038	2.2833	4.3597	2.6366		3.4048	5.4620	5.6089
H12	4.4333	4.3629	3.2163	1.0804	2.2855	3.3473	3.3401	2.1870	5.4534	5.3494	3.4048		2.7035	4.3597
H13	4.6676	5.4109	4.7977	2.2846	1.0796	2.1716	3.3269	3.3250	5.3494	6.4892	5.4620	2.7035		2.6366
H14	3.2064	4.5171	4.6094	3.3765	2.1713	1.0781	2.2833	3.4038	3.4048	5.4620	5.6089	4.3597	2.6366

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	109.486	C1	C2	H10	123.854
C1	C7	C6	144.424	C1	C7	C8	108.667
C2	C1	C7	107.782	C2	C1	H9	123.869
C2	C3	C8	107.156	C2	C3	H11	126.758
C3	C2	H10	126.660	C3	C8	C4	144.424
C3	C8	C7	106.908	C4	C5	C6	109.486
C4	C5	H13	123.854	C4	C8	C7	108.667
C5	C4	C8	107.782	C5	C4	H12	123.869
C5	C6	C7	107.156	C5	C6	H14	126.758
C6	C5	H13	126.660	C6	C7	C8	106.908
C7	C1	H9	128.349	C7	C6	H14	126.086
C8	C3	H11	126.086	C8	C4	H12	128.349

All results from a given calculation for C₈H₆ (Pentalene)

using model chemistry: B3LYPultrafine/cc-pVTZ

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	-0.144
2	C	-0.125
3	C	-0.173
4	C	-0.144
5	C	-0.125
6	C	-0.173
7	C	0.094
8	C	0.094
9	H	0.115
10	H	0.119
11	H	0.115
12	H	0.115
13	H	0.119
14	H	0.115

	x	y	z
x	18.596	1.009	0.000
y	1.009	12.905	0.000
z	0.000	0.000	6.259

<r²>	217.517
(<r²>)^1/2	14.748

All results from a given calculation for C8H6 (Pentalene)

using model chemistry: B3LYPultrafine/cc-pVTZ

States and conformations

All results from a given calculation for C₈H₆ (Pentalene)