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	hartrees
Energy at 0K	-48.640938
Energy at 298.15K	-48.646758
HF Energy	-48.640938
Nuclear repulsion energy	152.162906

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3218	3136	0.00
2	A_g	3192	3111	0.00
3	A_g	3179	3098	0.00
4	A_g	1618	1577	0.00
5	A_g	1520	1481	0.00
6	A_g	1377	1342	0.00
7	A_g	1312	1279	0.00
8	A_g	1187	1156	0.00
9	A_g	1111	1082	0.00
10	A_g	944	920	0.00
11	A_g	839	818	0.00
12	A_g	710	692	0.00
13	A_g	648	632	0.00
14	A_u	949	925	14.11
15	A_u	903	880	19.84
16	A_u	756	737	131.83
17	A_u	516	503	11.04
18	A_u	299	291	1.72
19	A_u	190	185	5.73
20	B_g	956	931	0.00
21	B_g	937	913	0.00
22	B_g	823	802	0.00
23	B_g	690	672	0.00
24	B_g	550	536	0.00
25	B_u	3218	3136	56.91
26	B_u	3193	3111	35.40
27	B_u	3180	3099	17.81
28	B_u	1622	1580	63.83
29	B_u	1504	1466	19.64
30	B_u	1337	1303	17.05
31	B_u	1267	1235	20.69
32	B_u	1130	1101	54.45
33	B_u	1043	1016	12.98
34	B_u	938	914	7.17
35	B_u	851	829	8.66
36	B_u	443	431	4.13

Atom	x (Å)	y (Å)
C1	1.364	1.110
C2	2.199	-0.163
C3	1.364	-1.255
C4	-1.364	-1.110
C5	-2.199	0.163
C6	-1.364	1.255
C7	0.043	0.742
C8	-0.043	-0.742
H9	1.787	2.110
H10	3.284	-0.173
H11	1.661	-2.297
H12	-1.787	-2.110
H13	-3.284	0.173
H14	-1.661	2.297

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14
C1		1.5222	2.3647	3.5169	3.6864	2.7320	1.3708	2.3263	1.0859	2.3089	3.4198	4.5052	4.7412	3.2494
C2	1.5222		1.3743	3.6864	4.4096	3.8347	2.3378	2.3158	2.3098	1.0850	2.2008	4.4360	5.4928	4.5769
C3	2.3647	1.3743		2.7320	3.8347	3.7071	2.3945	1.4979	3.3912	2.2035	1.0836	3.2653	4.8623	4.6654
C4	3.5169	3.6864	2.7320		1.5222	2.3647	2.3263	1.3708	4.5052	4.7412	3.2494	1.0859	2.3089	3.4198
C5	3.6864	4.4096	3.8347	1.5222		1.3743	2.3158	2.3378	4.4360	5.4928	4.5769	2.3098	1.0850	2.2008
C6	2.7320	3.8347	3.7071	2.3647	1.3743		1.4979	2.3945	3.2653	4.8623	4.6654	3.3912	2.2035	1.0836
C7	1.3708	2.3378	2.3945	2.3263	2.3158	1.4979		1.4873	2.2160	3.3672	3.4430	3.3892	3.3755	2.3067
C8	2.3263	2.3158	1.4979	1.3708	2.3378	2.3945	1.4873		3.3892	3.3755	2.3067	2.2160	3.3672	3.4430
H9	1.0859	2.3098	3.3912	4.5052	4.4360	3.2653	2.2160	3.3892		2.7297	4.4088	5.5302	5.4283	3.4530
H10	2.3089	1.0850	2.2035	4.7412	5.4928	4.8623	3.3672	3.3755	2.7297		2.6732	5.4283	6.5766	5.5271
H11	3.4198	2.2008	1.0836	3.2494	4.5769	4.6654	3.4430	2.3067	4.4088	2.6732		3.4530	5.5271	5.6691
H12	4.5052	4.4360	3.2653	1.0859	2.3098	3.3912	3.3892	2.2160	5.5302	5.4283	3.4530		2.7297	4.4088
H13	4.7412	5.4928	4.8623	2.3089	1.0850	2.2035	3.3755	3.3672	5.4283	6.5766	5.5271	2.7297		2.6732
H14	3.2494	4.5769	4.6654	3.4198	2.2008	1.0836	2.3067	3.4430	3.4530	5.5271	5.6691	4.4088	2.6732

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	109.347	C1	C2	H10	123.785
C1	C7	C6	144.445	C1	C7	C8	108.894
C2	C1	C7	107.709	C2	C1	H9	123.803
C2	C3	C8	107.388	C2	C3	H11	126.721
C3	C2	H10	126.868	C3	C8	C4	144.445
C3	C8	C7	106.661	C4	C5	C6	109.347
C4	C5	H13	123.785	C4	C8	C7	108.894
C5	C4	C8	107.709	C5	C4	H12	123.803
C5	C6	C7	107.388	C5	C6	H14	126.721
C6	C5	H13	126.868	C6	C7	C8	106.661
C7	C1	H9	128.488	C7	C6	H14	125.890
C8	C3	H11	125.890	C8	C4	H12	128.488

All results from a given calculation for C₈H₆ (Pentalene)

using model chemistry: B3LYP/CEP-121G

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	-0.245
2	C	-0.293
3	C	0.047
4	C	-0.245
5	C	-0.293
6	C	0.047
7	C	-0.052
8	C	-0.052
9	H	0.189
10	H	0.158
11	H	0.196
12	H	0.189
13	H	0.158
14	H	0.196

	x	y	z
x	18.826	1.359	0.000
y	1.359	12.955	0.000
z	0.000	0.000	5.585

<r²>	175.903
(<r²>)^1/2	13.263

All results from a given calculation for C8H6 (Pentalene)

using model chemistry: B3LYP/CEP-121G

States and conformations

All results from a given calculation for C₈H₆ (Pentalene)