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	hartrees
Energy at 0K	-308.118036
Energy at 298.15K	-308.123695
HF Energy	-308.118036
Nuclear repulsion energy	315.739582

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3259	3129	0.00
2	A_g	3238	3109	0.00
3	A_g	3226	3097	0.00
4	A_g	1671	1604	0.00
5	A_g	1571	1509	0.00
6	A_g	1394	1339	0.00
7	A_g	1329	1276	0.00
8	A_g	1198	1150	0.00
9	A_g	1111	1067	0.00
10	A_g	964	926	0.00
11	A_g	861	826	0.00
12	A_g	716	688	0.00
13	A_g	661	635	0.00
14	A_u	924	887	6.47
15	A_u	884	849	20.75
16	A_u	720	691	109.50
17	A_u	501	481	7.13
18	A_u	295	283	1.86
19	A_u	134	129	5.90
20	B_g	927	890	0.00
21	B_g	914	877	0.00
22	B_g	772	741	0.00
23	B_g	655	629	0.00
24	B_g	549	527	0.00
25	B_u	3259	3129	15.87
26	B_u	3239	3110	9.09
27	B_u	3227	3098	9.92
28	B_u	1670	1604	56.89
29	B_u	1560	1498	18.99
30	B_u	1346	1293	20.77
31	B_u	1271	1220	18.29
32	B_u	1131	1086	52.08
33	B_u	1064	1022	7.23
34	B_u	957	919	8.31
35	B_u	854	820	9.38
36	B_u	447	429	4.02

Atom	x (Å)	y (Å)
C1	1.338	1.084
C2	2.155	-0.168
C3	1.338	-1.238
C4	-1.338	-1.084
C5	-2.155	0.168
C6	-1.338	1.238
C7	0.042	0.728
C8	-0.042	-0.728
H9	1.762	2.081
H10	3.237	-0.181
H11	1.633	-2.277
H12	-1.762	-2.081
H13	-3.237	0.181
H14	-1.633	2.277

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14
C1		1.4949	2.3221	3.4448	3.6114	2.6811	1.3447	2.2780	1.0828	2.2815	3.3745	4.4304	4.6635	3.2022
C2	1.4949		1.3459	3.6114	4.3229	3.7656	2.2954	2.2669	2.2828	1.0820	2.1730	4.3589	5.4030	4.5089
C3	2.3221	1.3459		2.6811	3.7656	3.6461	2.3551	1.4712	3.3455	2.1728	1.0806	3.2128	4.7902	4.6030
C4	3.4448	3.6114	2.6811		1.4949	2.3221	2.2780	1.3447	4.4304	4.6635	3.2022	1.0828	2.2815	3.3745
C5	3.6114	4.3229	3.7656	1.4949		1.3459	2.2669	2.2954	4.3589	5.4030	4.5089	2.2828	1.0820	2.1730
C6	2.6811	3.7656	3.6461	2.3221	1.3459		1.4712	2.3551	3.2128	4.7902	4.6030	3.3455	2.1728	1.0806
C7	1.3447	2.2954	2.3551	2.2780	2.2669	1.4712		1.4588	2.1883	3.3220	3.4010	3.3381	3.3238	2.2815
C8	2.2780	2.2669	1.4712	1.3447	2.2954	2.3551	1.4588		3.3381	3.3238	2.2815	2.1883	3.3220	3.4010
H9	1.0828	2.2828	3.3455	4.4304	4.3589	3.2128	2.1883	3.3381		2.7003	4.3600	5.4530	5.3475	3.4008
H10	2.2815	1.0820	2.1728	4.6635	5.4030	4.7902	3.3220	3.3238	2.7003		2.6393	5.3475	6.4838	5.4554
H11	3.3745	2.1730	1.0806	3.2022	4.5089	4.6030	3.4010	2.2815	4.3600	2.6393		3.4008	5.4554	5.6050
H12	4.4304	4.3589	3.2128	1.0828	2.2828	3.3455	3.3381	2.1883	5.4530	5.3475	3.4008		2.7003	4.3600
H13	4.6635	5.4030	4.7902	2.2815	1.0820	2.1728	3.3238	3.3220	5.3475	6.4838	5.4554	2.7003		2.6393
H14	3.2022	4.5089	4.6030	3.3745	2.1730	1.0806	2.2815	3.4010	3.4008	5.4554	5.6050	4.3600	2.6393

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	109.540	C1	C2	H10	123.804
C1	C7	C6	144.377	C1	C7	C8	108.630
C2	C1	C7	107.755	C2	C1	H9	123.865
C2	C3	C8	107.082	C2	C3	H11	126.813
C3	C2	H10	126.656	C3	C8	C4	144.377
C3	C8	C7	106.993	C4	C5	C6	109.540
C4	C5	H13	123.804	C4	C8	C7	108.630
C5	C4	C8	107.755	C5	C4	H12	123.865
C5	C6	C7	107.082	C5	C6	H14	126.813
C6	C5	H13	126.656	C6	C7	C8	106.993
C7	C1	H9	128.380	C7	C6	H14	126.105
C8	C3	H11	126.105	C8	C4	H12	128.380

All results from a given calculation for C₈H₆ (Pentalene)

using model chemistry: HSEh1PBE/TZVP

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	-0.061
2	C	-0.122
3	C	-0.210
4	C	-0.061
5	C	-0.122
6	C	-0.210
7	C	0.015
8	C	0.015
9	H	0.128
10	H	0.126
11	H	0.124
12	H	0.128
13	H	0.126
14	H	0.124

	x	y	z
x	18.449	1.169	0.000
y	1.169	12.792	0.000
z	0.000	0.000	6.860

<r²>	216.739
(<r²>)^1/2	14.722

All results from a given calculation for C8H6 (Pentalene)

using model chemistry: HSEh1PBE/TZVP

States and conformations

All results from a given calculation for C₈H₆ (Pentalene)