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	hartrees
Energy at 0K	-308.357647
Energy at 298.15K	-308.363361
HF Energy	-308.357647
Nuclear repulsion energy	315.965770

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3262	3118	0.00
2	A_g	3242	3099	0.00
3	A_g	3232	3090	0.00
4	A_g	1701	1626	0.00
5	A_g	1602	1532	0.00
6	A_g	1395	1334	0.00
7	A_g	1334	1275	0.00
8	A_g	1199	1146	0.00
9	A_g	1107	1058	0.00
10	A_g	958	916	0.00
11	A_g	858	820	0.00
12	A_g	721	689	0.00
13	A_g	661	632	0.00
14	A_u	947	906	3.52
15	A_u	892	853	20.05
16	A_u	725	693	96.52
17	A_u	515	492	9.77
18	A_u	296	283	2.68
19	A_u	142	135	7.44
20	B_g	947	905	0.00
21	B_g	914	874	0.00
22	B_g	791	756	0.00
23	B_g	662	633	0.00
24	B_g	553	529	0.00
25	B_u	3262	3118	21.58
26	B_u	3242	3100	18.51
27	B_u	3233	3091	7.33
28	B_u	1697	1623	33.18
29	B_u	1581	1511	22.28
30	B_u	1346	1286	18.37
31	B_u	1276	1220	17.03
32	B_u	1122	1073	42.06
33	B_u	1054	1007	12.75
34	B_u	948	906	2.47
35	B_u	853	815	9.23
36	B_u	442	423	3.99

Atom	x (Å)	y (Å)
C1	1.334	1.074
C2	2.148	-0.175
C3	1.334	-1.243
C4	-1.334	-1.074
C5	-2.148	0.175
C6	-1.334	1.243
C7	0.039	0.725
C8	-0.039	-0.725
H9	1.754	2.069
H10	3.227	-0.193
H11	1.630	-2.279
H12	-1.754	-2.069
H13	-3.227	0.193
H14	-1.630	2.279

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14
C1		1.4902	2.3163	3.4254	3.5969	2.6742	1.3417	2.2626	1.0799	2.2770	3.3655	4.4060	4.6456	3.1999
C2	1.4902		1.3428	3.5969	4.3109	3.7601	2.2931	2.2553	2.2778	1.0786	2.1672	4.3377	5.3877	4.5049
C3	2.3163	1.3428		2.6742	3.7601	3.6469	2.3555	1.4679	3.3378	2.1641	1.0775	3.1970	4.7818	4.6031
C4	3.4254	3.5969	2.6742		1.4902	2.3163	2.2626	1.3417	4.4060	4.6456	3.1999	1.0799	2.2770	3.3655
C5	3.5969	4.3109	3.7601	1.4902		1.3428	2.2553	2.2931	4.3377	5.3877	4.5049	2.2778	1.0786	2.1672
C6	2.6742	3.7601	3.6469	2.3163	1.3428		1.4679	2.3555	3.1970	4.7818	4.6031	3.3378	2.1641	1.0775
C7	1.3417	2.2931	2.3555	2.2626	2.2553	1.4679		1.4511	2.1790	3.3173	3.3987	3.3191	3.3088	2.2805
C8	2.2626	2.2553	1.4679	1.3417	2.2931	2.3555	1.4511		3.3191	3.3088	2.2805	2.1790	3.3173	3.3987
H9	1.0799	2.2778	3.3378	4.4060	4.3377	3.1970	2.1790	3.3191		2.6988	4.3494	5.4244	5.3224	3.3903
H10	2.2770	1.0786	2.1641	4.6456	5.3877	4.7818	3.3173	3.3088	2.6988		2.6273	5.3224	6.4652	5.4494
H11	3.3655	2.1672	1.0775	3.1999	4.5049	4.6031	3.3987	2.2805	4.3494	2.6273		3.3903	5.4494	5.6034
H12	4.4060	4.3377	3.1970	1.0799	2.2778	3.3378	3.3191	2.1790	5.4244	5.3224	3.3903		2.6988	4.3494
H13	4.6456	5.3877	4.7818	2.2770	1.0786	2.1641	3.3088	3.3173	5.3224	6.4652	5.4494	2.6988		2.6273
H14	3.1999	4.5049	4.6031	3.3655	2.1672	1.0775	2.2805	3.3987	3.3903	5.4494	5.6034	4.3494	2.6273

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	109.585	C1	C2	H10	124.065
C1	C7	C6	144.248	C1	C7	C8	108.156
C2	C1	C7	108.024	C2	C1	H9	124.034
C2	C3	C8	106.639	C2	C3	H11	126.781
C3	C2	H10	126.350	C3	C8	C4	144.248
C3	C8	C7	107.596	C4	C5	C6	109.585
C4	C5	H13	124.065	C4	C8	C7	108.156
C5	C4	C8	108.024	C5	C4	H12	124.034
C5	C6	C7	106.639	C5	C6	H14	126.781
C6	C5	H13	126.350	C6	C7	C8	107.596
C7	C1	H9	127.942	C7	C6	H14	126.580
C8	C3	H11	126.580	C8	C4	H12	127.942

All results from a given calculation for C₈H₆ (Pentalene)

using model chemistry: wB97X-D/cc-pVTZ

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	-0.157
2	C	-0.112
3	C	-0.193
4	C	-0.157
5	C	-0.112
6	C	-0.193
7	C	0.094
8	C	0.094
9	H	0.117
10	H	0.127
11	H	0.123
12	H	0.117
13	H	0.127
14	H	0.123

	x	y	z
x	18.192	1.162	0.000
y	1.162	12.672	0.000
z	0.000	0.000	6.270

<r²>	216.201
(<r²>)^1/2	14.704

All results from a given calculation for C8H6 (Pentalene)

using model chemistry: wB97X-D/cc-pVTZ

States and conformations

All results from a given calculation for C₈H₆ (Pentalene)