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	hartrees
Energy at 0K	-308.125648
Energy at 298.15K	-308.131388
HF Energy	-308.125648
Nuclear repulsion energy	316.004769

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3253	3126	0.00
2	A_g	3231	3105	0.00
3	A_g	3217	3092	0.00
4	A_g	1670	1606	0.00
5	A_g	1572	1511	0.00
6	A_g	1397	1343	0.00
7	A_g	1331	1279	0.00
8	A_g	1197	1151	0.00
9	A_g	1108	1065	0.00
10	A_g	965	927	0.00
11	A_g	861	828	0.00
12	A_g	714	686	0.00
13	A_g	661	635	0.00
14	A_u	940	903	5.11
15	A_u	892	857	16.56
16	A_u	729	701	96.54
17	A_u	515	495	10.41
18	A_u	297	285	1.73
19	A_u	152	146	6.50
20	B_g	939	902	0.00
21	B_g	923	887	0.00
22	B_g	793	762	0.00
23	B_g	670	644	0.00
24	B_g	556	534	0.00
25	B_u	3253	3126	19.32
26	B_u	3232	3106	11.68
27	B_u	3218	3093	11.71
28	B_u	1671	1606	53.25
29	B_u	1561	1500	17.43
30	B_u	1346	1294	20.09
31	B_u	1271	1221	17.38
32	B_u	1129	1085	47.70
33	B_u	1064	1023	5.93
34	B_u	957	920	8.01
35	B_u	850	817	8.88
36	B_u	446	429	3.76

Atom	x (Å)	y (Å)
C1	1.337	1.083
C2	2.153	-0.168
C3	1.337	-1.237
C4	-1.337	-1.083
C5	-2.153	0.168
C6	-1.337	1.237
C7	0.042	0.727
C8	-0.042	-0.727
H9	1.760	2.079
H10	3.234	-0.182
H11	1.632	-2.275
H12	-1.760	-2.079
H13	-3.234	0.182
H14	-1.632	2.275

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14
C1		1.4937	2.3197	3.4414	3.6081	2.6788	1.3435	2.2755	1.0818	2.2799	3.3710	4.4258	4.6589	3.1997
C2	1.4937		1.3444	3.6081	4.3193	3.7624	2.2935	2.2647	2.2811	1.0809	2.1703	4.3544	5.3983	4.5053
C3	2.3197	1.3444		2.6788	3.7624	3.6428	2.3528	1.4699	3.3423	2.1701	1.0794	3.2094	4.7862	4.5989
C4	3.4414	3.6081	2.6788		1.4937	2.3197	2.2755	1.3435	4.4258	4.6589	3.1997	1.0818	2.2799	3.3710
C5	3.6081	4.3193	3.7624	1.4937		1.3444	2.2647	2.2935	4.3544	5.3983	4.5053	2.2811	1.0809	2.1703
C6	2.6788	3.7624	3.6428	2.3197	1.3444		1.4699	2.3528	3.2094	4.7862	4.5989	3.3423	2.1701	1.0794
C7	1.3435	2.2935	2.3528	2.2755	2.2647	1.4699		1.4569	2.1860	3.3193	3.3976	3.3345	3.3205	2.2797
C8	2.2755	2.2647	1.4699	1.3435	2.2935	2.3528	1.4569		3.3345	3.3205	2.2797	2.1860	3.3193	3.3976
H9	1.0818	2.2811	3.3423	4.4258	4.3544	3.2094	2.1860	3.3345		2.6990	4.3557	5.4472	5.3417	3.3976
H10	2.2799	1.0809	2.1701	4.6589	5.3983	4.7862	3.3193	3.3205	2.6990		2.6355	5.3417	6.4780	5.4512
H11	3.3710	2.1703	1.0794	3.1997	4.5053	4.5989	3.3976	2.2797	4.3557	2.6355		3.3976	5.4512	5.5999
H12	4.4258	4.3544	3.2094	1.0818	2.2811	3.3423	3.3345	2.1860	5.4472	5.3417	3.3976		2.6990	4.3557
H13	4.6589	5.3983	4.7862	2.2799	1.0809	2.1701	3.3205	3.3193	5.3417	6.4780	5.4512	2.6990		2.6355
H14	3.1997	4.5053	4.5989	3.3710	2.1703	1.0794	2.2797	3.3976	3.3976	5.4512	5.5999	4.3557	2.6355

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	109.527	C1	C2	H10	123.848
C1	C7	C6	144.366	C1	C7	C8	108.627
C2	C1	C7	107.755	C2	C1	H9	123.896
C2	C3	C8	107.084	C2	C3	H11	126.778
C3	C2	H10	126.625	C3	C8	C4	144.366
C3	C8	C7	107.007	C4	C5	C6	109.527
C4	C5	H13	123.848	C4	C8	C7	108.627
C5	C4	C8	107.755	C5	C4	H12	123.896
C5	C6	C7	107.084	C5	C6	H14	126.778
C6	C5	H13	126.625	C6	C7	C8	107.007
C7	C1	H9	128.349	C7	C6	H14	126.138
C8	C3	H11	126.138	C8	C4	H12	128.349

All results from a given calculation for C₈H₆ (Pentalene)

using model chemistry: HSEh1PBE/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	-0.139
2	C	-0.125
3	C	-0.184
4	C	-0.139
5	C	-0.125
6	C	-0.184
7	C	0.085
8	C	0.085
9	H	0.119
10	H	0.124
11	H	0.121
12	H	0.119
13	H	0.124
14	H	0.121

	x	y	z
x	18.490	1.004	0.000
y	1.004	12.819	0.000
z	0.000	0.000	6.271

<r²>	216.298
(<r²>)^1/2	14.707

All results from a given calculation for C8H6 (Pentalene)

using model chemistry: HSEh1PBE/cc-pVTZ

States and conformations

All results from a given calculation for C₈H₆ (Pentalene)