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	hartrees
Energy at 0K	-308.231121
Energy at 298.15K	-308.236789
HF Energy	-308.231121
Nuclear repulsion energy	315.721099

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3286	3119	0.00
2	A_g	3264	3098	0.00
3	A_g	3250	3085	0.00
4	A_g	1697	1611	0.00
5	A_g	1604	1523	0.00
6	A_g	1414	1342	0.00
7	A_g	1347	1278	0.00
8	A_g	1213	1151	0.00
9	A_g	1121	1064	0.00
10	A_g	978	929	0.00
11	A_g	861	817	0.00
12	A_g	707	671	0.00
13	A_g	661	627	0.00
14	A_u	934	886	5.06
15	A_u	887	842	15.00
16	A_u	732	695	81.87
17	A_u	511	485	7.01
18	A_u	299	284	1.38
19	A_u	154	146	4.79
20	B_g	930	883	0.00
21	B_g	921	875	0.00
22	B_g	793	753	0.00
23	B_g	668	634	0.00
24	B_g	550	522	0.00
25	B_u	3285	3119	28.59
26	B_u	3265	3099	17.36
27	B_u	3251	3086	15.11
28	B_u	1697	1611	47.88
29	B_u	1588	1508	15.38
30	B_u	1361	1292	18.16
31	B_u	1284	1219	19.36
32	B_u	1141	1083	42.88
33	B_u	1070	1016	7.36
34	B_u	968	919	6.00
35	B_u	840	797	9.29
36	B_u	445	423	3.73

Atom	x (Å)	y (Å)
C1	1.339	1.084
C2	2.155	-0.167
C3	1.339	-1.238
C4	-1.339	-1.084
C5	-2.155	0.167
C6	-1.339	1.238
C7	0.041	0.728
C8	-0.041	-0.728
H9	1.763	2.081
H10	3.237	-0.178
H11	1.633	-2.279
H12	-1.763	-2.081
H13	-3.237	0.178
H14	-1.633	2.279

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14
C1		1.4935	2.3227	3.4454	3.6116	2.6815	1.3458	2.2778	1.0835	2.2801	3.3759	4.4319	4.6646	3.2029
C2	1.4935		1.3470	3.6116	4.3219	3.7650	2.2954	2.2660	2.2817	1.0828	2.1754	4.3605	5.4027	4.5085
C3	2.3227	1.3470		2.6815	3.7650	3.6470	2.3563	1.4706	3.3467	2.1746	1.0812	3.2141	4.7900	4.6045
C4	3.4454	3.6116	2.6815		1.4935	2.3227	2.2778	1.3458	4.4319	4.6646	3.2029	1.0835	2.2801	3.3759
C5	3.6116	4.3219	3.7650	1.4935		1.3470	2.2660	2.2954	4.3605	5.4027	4.5085	2.2817	1.0828	2.1754
C6	2.6815	3.7650	3.6470	2.3227	1.3470		1.4706	2.3563	3.2141	4.7900	4.6045	3.3467	2.1746	1.0812
C7	1.3458	2.2954	2.3563	2.2778	2.2660	1.4706		1.4589	2.1902	3.3225	3.4027	3.3388	3.3238	2.2817
C8	2.2778	2.2660	1.4706	1.3458	2.2954	2.3563	1.4589		3.3388	3.3238	2.2817	2.1902	3.3225	3.4027
H9	1.0835	2.2817	3.3467	4.4319	4.3605	3.2141	2.1902	3.3388		2.6978	4.3619	5.4554	5.3502	3.4022
H10	2.2801	1.0828	2.1746	4.6646	5.4027	4.7900	3.3225	3.3238	2.6978		2.6428	5.3502	6.4842	5.4551
H11	3.3759	2.1754	1.0812	3.2029	4.5085	4.6045	3.4027	2.2817	4.3619	2.6428		3.4022	5.4551	5.6071
H12	4.4319	4.3605	3.2141	1.0835	2.2817	3.3467	3.3388	2.1902	5.4554	5.3502	3.4022		2.6978	4.3619
H13	4.6646	5.4027	4.7900	2.2801	1.0828	2.1746	3.3238	3.3225	5.3502	6.4842	5.4551	2.6978		2.6428
H14	3.2029	4.5085	4.6045	3.3759	2.1754	1.0812	2.2817	3.4027	3.4022	5.4551	5.6071	4.3619	2.6428

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	109.603	C1	C2	H10	123.728
C1	C7	C6	144.366	C1	C7	C8	108.544
C2	C1	C7	107.772	C2	C1	H9	123.821
C2	C3	C8	106.991	C2	C3	H11	126.895
C3	C2	H10	126.669	C3	C8	C4	144.366
C3	C8	C7	107.090	C4	C5	C6	109.603
C4	C5	H13	123.728	C4	C8	C7	108.544
C5	C4	C8	107.772	C5	C4	H12	123.821
C5	C6	C7	106.991	C5	C6	H14	126.895
C6	C5	H13	126.669	C6	C7	C8	107.090
C7	C1	H9	128.407	C7	C6	H14	126.114
C8	C3	H11	126.114	C8	C4	H12	128.407

All results from a given calculation for C₈H₆ (Pentalene)

using model chemistry: B1B95/6-31G*

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	-0.192
2	C	-0.218
3	C	-0.115
4	C	-0.192
5	C	-0.218
6	C	-0.115
7	C	0.034
8	C	0.034
9	H	0.167
10	H	0.160
11	H	0.164
12	H	0.167
13	H	0.160
14	H	0.164

	x	y	z
x	17.071	1.094	0.000
y	1.094	11.739	0.000
z	0.000	0.000	4.027

<r²>	216.059
(<r²>)^1/2	14.699

All results from a given calculation for C8H6 (Pentalene)

using model chemistry: B1B95/6-31G*

States and conformations

All results from a given calculation for C₈H₆ (Pentalene)