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	hartrees
Energy at 0K	-308.082983
Energy at 298.15K	-308.088654
HF Energy	-308.082983
Nuclear repulsion energy	315.435599

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3256	3125	0.00
2	A_g	3235	3104	0.00
3	A_g	3222	3092	0.00
4	A_g	1677	1609	0.00
5	A_g	1579	1515	0.00
6	A_g	1401	1344	0.00
7	A_g	1334	1280	0.00
8	A_g	1201	1153	0.00
9	A_g	1112	1067	0.00
10	A_g	969	930	0.00
11	A_g	863	828	0.00
12	A_g	714	685	0.00
13	A_g	662	635	0.00
14	A_u	921	884	6.04
15	A_u	878	842	17.88
16	A_u	717	688	108.28
17	A_u	512	491	10.87
18	A_u	297	285	2.12
19	A_u	149	143	7.43
20	B_g	919	882	0.00
21	B_g	910	873	0.00
22	B_g	782	750	0.00
23	B_g	660	633	0.00
24	B_g	554	531	0.00
25	B_u	3256	3124	32.94
26	B_u	3235	3105	25.60
27	B_u	3223	3093	14.44
28	B_u	1677	1610	52.40
29	B_u	1566	1503	16.67
30	B_u	1350	1295	21.21
31	B_u	1275	1224	18.41
32	B_u	1132	1086	49.66
33	B_u	1066	1023	5.41
34	B_u	962	923	8.57
35	B_u	853	818	8.76
36	B_u	447	429	4.05

Atom	x (Å)	y (Å)
C1	1.340	1.085
C2	2.158	-0.167
C3	1.340	-1.238
C4	-1.340	-1.085
C5	-2.158	0.167
C6	-1.340	1.238
C7	0.041	0.729
C8	-0.041	-0.729
H9	1.763	2.083
H10	3.241	-0.181
H11	1.636	-2.279
H12	-1.763	-2.083
H13	-3.241	0.181
H14	-1.636	2.279

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14
C1		1.4958	2.3234	3.4485	3.6163	2.6844	1.3467	2.2799	1.0844	2.2844	3.3773	4.4352	4.6699	3.2066
C2	1.4958		1.3475	3.6163	4.3288	3.7698	2.2985	2.2697	2.2850	1.0837	2.1754	4.3645	5.4106	4.5143
C3	2.3234	1.3475		2.6844	3.7698	3.6491	2.3570	1.4723	3.3485	2.1757	1.0822	3.2165	4.7963	4.6074
C4	3.4485	3.6163	2.6844		1.4958	2.3234	2.2799	1.3467	4.4352	4.6699	3.2066	1.0844	2.2844	3.3773
C5	3.6163	4.3288	3.7698	1.4958		1.3475	2.2697	2.2985	4.3645	5.4106	4.5143	2.2850	1.0837	2.1754
C6	2.6844	3.7698	3.6491	2.3234	1.3475		1.4723	2.3570	3.2165	4.7963	4.6074	3.3485	2.1757	1.0822
C7	1.3467	2.2985	2.3570	2.2799	2.2697	1.4723		1.4597	2.1912	3.3270	3.4044	3.3414	3.3282	2.2841
C8	2.2799	2.2697	1.4723	1.3467	2.2985	2.3570	1.4597		3.3414	3.3282	2.2841	2.1912	3.3270	3.4044
H9	1.0844	2.2850	3.3485	4.4352	4.3645	3.2165	2.1912	3.3414		2.7040	4.3644	5.4591	5.3544	3.4050
H10	2.2844	1.0837	2.1757	4.6699	5.4106	4.7963	3.3270	3.3282	2.7040		2.6421	5.3544	6.4931	5.4627
H11	3.3773	2.1754	1.0822	3.2066	4.5143	4.6074	3.4044	2.2841	4.3644	2.6421		3.4050	5.4627	5.6110
H12	4.4352	4.3645	3.2165	1.0844	2.2850	3.3485	3.3414	2.1912	5.4591	5.3544	3.4050		2.7040	4.3644
H13	4.6699	5.4106	4.7963	2.2844	1.0837	2.1757	3.3282	3.3270	5.3544	6.4931	5.4627	2.7040		2.6421
H14	3.2066	4.5143	4.6074	3.3773	2.1754	1.0822	2.2841	3.4044	3.4050	5.4627	5.6110	4.3644	2.6421

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	109.483	C1	C2	H10	123.864
C1	C7	C6	144.406	C1	C7	C8	108.590
C2	C1	C7	107.800	C2	C1	H9	123.868
C2	C3	C8	107.122	C2	C3	H11	126.761
C3	C2	H10	126.652	C3	C8	C4	144.406
C3	C8	C7	107.004	C4	C5	C6	109.483
C4	C5	H13	123.864	C4	C8	C7	108.590
C5	C4	C8	107.800	C5	C4	H12	123.868
C5	C6	C7	107.122	C5	C6	H14	126.761
C6	C5	H13	126.652	C6	C7	C8	107.004
C7	C1	H9	128.332	C7	C6	H14	126.117
C8	C3	H11	126.117	C8	C4	H12	128.332

All results from a given calculation for C₈H₆ (Pentalene)

using model chemistry: HSEh1PBE/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	-0.198
2	C	-0.232
3	C	-0.218
4	C	-0.198
5	C	-0.232
6	C	-0.218
7	C	0.017
8	C	0.017
9	H	0.212
10	H	0.210
11	H	0.208
12	H	0.212
13	H	0.210
14	H	0.208

	x	y	z
x	17.839	1.106	0.000
y	1.106	12.285	0.000
z	0.000	0.000	5.143

<r²>	216.892
(<r²>)^1/2	14.727

All results from a given calculation for C8H6 (Pentalene)

using model chemistry: HSEh1PBE/6-311G*

States and conformations

All results from a given calculation for C₈H₆ (Pentalene)