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	hartrees
Energy at 0K	-306.411308
Energy at 298.15K	-306.417496
HF Energy	-306.411308
Nuclear repulsion energy	316.297973

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3388	3078	0.00
2	A_g	3364	3056	0.00
3	A_g	3352	3045	0.00
4	A_g	1833	1665	0.00
5	A_g	1735	1577	0.00
6	A_g	1492	1355	0.00
7	A_g	1446	1314	0.00
8	A_g	1285	1168	0.00
9	A_g	1196	1087	0.00
10	A_g	1010	918	0.00
11	A_g	901	819	0.00
12	A_g	771	701	0.00
13	A_g	696	632	0.00
14	A_u	1055	958	1.85
15	A_u	992	901	30.50
16	A_u	818	744	111.64
17	A_u	556	505	10.08
18	A_u	318	289	3.47
19	A_u	185	169	8.76
20	B_g	1057	960	0.00
21	B_g	1008	916	0.00
22	B_g	864	785	0.00
23	B_g	726	659	0.00
24	B_g	586	533	0.00
25	B_u	3388	3078	30.85
26	B_u	3365	3057	31.65
27	B_u	3353	3046	12.19
28	B_u	1823	1656	17.02
29	B_u	1701	1545	27.63
30	B_u	1456	1323	18.67
31	B_u	1368	1243	16.89
32	B_u	1205	1095	28.33
33	B_u	1117	1015	25.64
34	B_u	1001	910	0.01
35	B_u	908	825	11.43
36	B_u	477	433	4.32

Atom	x (Å)	y (Å)
C1	1.333	1.073
C2	2.143	-0.194
C3	1.333	-1.252
C4	-1.333	-1.073
C5	-2.143	0.194
C6	-1.333	1.252
C7	0.049	0.730
C8	-0.049	-0.730
H9	1.760	2.059
H10	3.216	-0.216
H11	1.623	-2.284
H12	-1.760	-2.059
H13	-3.216	0.216
H14	-1.623	2.284

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14
C1		1.5042	2.3256	3.4233	3.5860	2.6729	1.3295	2.2721	1.0739	2.2820	3.3700	4.4020	4.6299	3.1950
C2	1.5042		1.3323	3.5860	4.3041	3.7657	2.2892	2.2567	2.2855	1.0734	2.1536	4.3256	5.3753	4.5089
C3	2.3256	1.3323		2.6729	3.7657	3.6587	2.3622	1.4778	3.3385	2.1494	1.0718	3.1968	4.7809	4.6098
C4	3.4233	3.5860	2.6729		1.5042	2.3256	2.2721	1.3295	4.4020	4.6299	3.1950	1.0739	2.2820	3.3700
C5	3.5860	4.3041	3.7657	1.5042		1.3323	2.2567	2.2892	4.3256	5.3753	4.5089	2.2855	1.0734	2.1536
C6	2.6729	3.7657	3.6587	2.3256	1.3323		1.4778	2.3622	3.1968	4.7809	4.6098	3.3385	2.1494	1.0718
C7	1.3295	2.2892	2.3622	2.2721	2.2567	1.4778		1.4634	2.1663	3.3057	3.4007	3.3241	3.3056	2.2829
C8	2.2721	2.2567	1.4778	1.3295	2.2892	2.3622	1.4634		3.3241	3.3056	2.2829	2.1663	3.3057	3.4007
H9	1.0739	2.2855	3.3385	4.4020	4.3256	3.1968	2.1663	3.3241		2.7010	4.3452	5.4170	5.3066	3.3907
H10	2.2820	1.0734	2.1494	4.6299	5.3753	4.7809	3.3057	3.3056	2.7010		2.6109	5.3066	6.4473	5.4473
H11	3.3700	2.1536	1.0718	3.1950	4.5089	4.6098	3.4007	2.2829	4.3452	2.6109		3.3907	5.4473	5.6046
H12	4.4020	4.3256	3.1968	1.0739	2.2855	3.3385	3.3241	2.1663	5.4170	5.3066	3.3907		2.7010	4.3452
H13	4.6299	5.3753	4.7809	2.2820	1.0734	2.1494	3.3056	3.3057	5.3066	6.4473	5.4473	2.7010		2.6109
H14	3.1950	4.5089	4.6098	3.3700	2.1536	1.0718	2.2829	3.4007	3.3907	5.4473	5.6046	4.3452	2.6109

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	109.996	C1	C2	H10	123.722
C1	C7	C6	144.345	C1	C7	C8	108.792
C2	C1	C7	107.617	C2	C1	H9	124.024
C2	C3	C8	106.732	C2	C3	H11	126.886
C3	C2	H10	126.282	C3	C8	C4	144.345
C3	C8	C7	106.862	C4	C5	C6	109.996
C4	C5	H13	123.722	C4	C8	C7	108.792
C5	C4	C8	107.617	C5	C4	H12	124.024
C5	C6	C7	106.732	C5	C6	H14	126.886
C6	C5	H13	126.282	C6	C7	C8	106.862
C7	C1	H9	128.359	C7	C6	H14	126.382
C8	C3	H11	126.382	C8	C4	H12	128.359

All results from a given calculation for C₈H₆ (Pentalene)

using model chemistry: HF/6-311G**

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	-0.068
2	C	-0.078
3	C	-0.123
4	C	-0.068
5	C	-0.078
6	C	-0.123
7	C	-0.032
8	C	-0.032
9	H	0.100
10	H	0.104
11	H	0.097
12	H	0.100
13	H	0.104
14	H	0.097

	x	y	z
x	17.319	1.775	0.000
y	1.775	11.761	0.000
z	0.000	0.000	5.221

<r²>	216.136
(<r²>)^1/2	14.702

All results from a given calculation for C8H6 (Pentalene)

using model chemistry: HF/6-311G**

States and conformations

All results from a given calculation for C₈H₆ (Pentalene)