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	hartrees
Energy at 0K	-47.286644
Energy at 298.15K	-47.292754
HF Energy	-47.286644
Nuclear repulsion energy	153.159374

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3434	3084	0.00
2	A_g	3413	3065	0.00
3	A_g	3400	3053	0.00
4	A_g	1837	1650	0.00
5	A_g	1739	1562	0.00
6	A_g	1500	1347	0.00
7	A_g	1447	1300	0.00
8	A_g	1283	1153	0.00
9	A_g	1188	1066	0.00
10	A_g	1022	918	0.00
11	A_g	900	808	0.00
12	A_g	752	675	0.00
13	A_g	689	619	0.00
14	A_u	1059	951	5.19
15	A_u	999	897	34.43
16	A_u	848	761	146.10
17	A_u	550	494	14.39
18	A_u	315	283	3.58
19	A_u	191	172	10.22
20	B_g	1057	949	0.00
21	B_g	1024	920	0.00
22	B_g	875	786	0.00
23	B_g	712	639	0.00
24	B_g	577	518	0.00
25	B_u	3434	3084	41.57
26	B_u	3413	3065	44.34
27	B_u	3400	3053	12.90
28	B_u	1828	1642	27.80
29	B_u	1706	1532	43.18
30	B_u	1448	1300	16.15
31	B_u	1362	1223	18.03
32	B_u	1199	1077	32.22
33	B_u	1115	1001	24.29
34	B_u	1011	908	0.28
35	B_u	884	794	12.05
36	B_u	471	423	4.40

Atom	x (Å)	y (Å)
C1	1.357	1.097
C2	2.181	-0.181
C3	1.357	-1.264
C4	-1.357	-1.097
C5	-2.181	0.181
C6	-1.357	1.264
C7	0.046	0.741
C8	-0.046	-0.741
H9	1.781	2.089
H10	3.260	-0.199
H11	1.652	-2.301
H12	-1.781	-2.089
H13	-3.260	0.199
H14	-1.652	2.301

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14
C1		1.5207	2.3612	3.4895	3.6545	2.7190	1.3582	2.3119	1.0793	2.3024	3.4105	4.4720	4.7036	3.2413
C2	1.5207		1.3610	3.6545	4.3770	3.8219	2.3253	2.2964	2.3053	1.0794	2.1846	4.3978	5.4545	4.5668
C3	2.3612	1.3610		2.7190	3.8219	3.7094	2.3954	1.4978	3.3803	2.1813	1.0778	3.2448	4.8434	4.6656
C4	3.4895	3.6545	2.7190		1.5207	2.3612	2.3119	1.3582	4.4720	4.7036	3.2413	1.0793	2.3024	3.4105
C5	3.6545	4.3770	3.8219	1.5207		1.3610	2.2964	2.3253	4.3978	5.4545	4.5668	2.3053	1.0794	2.1846
C6	2.7190	3.8219	3.7094	2.3612	1.3610		1.4978	2.3954	3.2448	4.8434	4.6656	3.3803	2.1813	1.0778
C7	1.3582	2.3253	2.3954	2.3119	2.2964	1.4978		1.4841	2.1975	3.3484	3.4395	3.3686	3.3506	2.3065
C8	2.3119	2.2964	1.4978	1.3582	2.3253	2.3954	1.4841		3.3686	3.3506	2.3065	2.1975	3.3484	3.4395
H9	1.0793	2.3053	3.3803	4.4720	4.3978	3.2448	2.1975	3.3686		2.7243	4.3919	5.4910	5.3843	3.4403
H10	2.3024	1.0794	2.1813	4.7036	5.4545	4.8434	3.3484	3.3506	2.7243		2.6465	5.3843	6.5325	5.5120
H11	3.4105	2.1846	1.0778	3.2413	4.5668	4.6656	3.4395	2.3065	4.3919	2.6465		3.4403	5.5120	5.6655
H12	4.4720	4.3978	3.2448	1.0793	2.3053	3.3803	3.3686	2.1975	5.4910	5.3843	3.4403		2.7243	4.3919
H13	4.7036	5.4545	4.8434	2.3024	1.0794	2.1813	3.3506	3.3484	5.3843	6.5325	5.5120	2.7243		2.6465
H14	3.2413	4.5668	4.6656	3.4105	2.1846	1.0778	2.3065	3.4395	3.4403	5.5120	5.6655	4.3919	2.6465

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	109.922	C1	C2	H10	123.747
C1	C7	C6	144.325	C1	C7	C8	108.780
C2	C1	C7	107.610	C2	C1	H9	124.028
C2	C3	C8	106.793	C2	C3	H11	126.823
C3	C2	H10	126.331	C3	C8	C4	144.325
C3	C8	C7	106.896	C4	C5	C6	109.922
C4	C5	H13	123.747	C4	C8	C7	108.780
C5	C4	C8	107.610	C5	C4	H12	124.028
C5	C6	C7	106.793	C5	C6	H14	126.823
C6	C5	H13	126.331	C6	C7	C8	106.896
C7	C1	H9	128.362	C7	C6	H14	126.384
C8	C3	H11	126.384	C8	C4	H12	128.362

All results from a given calculation for C₈H₆ (Pentalene)

using model chemistry: HF/CEP-31G*

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	-0.277
2	C	-0.446
3	C	0.031
4	C	-0.277
5	C	-0.446
6	C	0.031
7	C	-0.225
8	C	-0.225
9	H	0.310
10	H	0.296
11	H	0.312
12	H	0.310
13	H	0.296
14	H	0.312

	x	y	z
x	17.866	1.900	0.000
y	1.900	12.005	0.000
z	0.000	0.000	5.134

<r²>	173.788
(<r²>)^1/2	13.183

All results from a given calculation for C8H6 (Pentalene)

using model chemistry: HF/CEP-31G*

States and conformations

All results from a given calculation for C₈H₆ (Pentalene)