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	hartrees
Energy at 0K	-308.099481
Energy at 298.15K	-308.105220
HF Energy	-308.099481
Nuclear repulsion energy	315.974049

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	3230	3104	0.00
3	A_g	3216	3090	0.00
4	A_g	1674	1609	0.00
5	A_g	1576	1515	0.00
6	A_g	1398	1343	0.00
7	A_g	1332	1280	0.00
8	A_g	1197	1150	0.00
9	A_g	1108	1065	0.00
10	A_g	966	929	0.00
11	A_g	862	828	0.00
12	A_g	714	686	0.00
13	A_g	661	635	0.00
14	A_u	939	903	5.09
15	A_u	892	858	16.74
16	A_u	730	701	96.43
17	A_u	515	494	10.22
18	A_u	297	285	1.76
19	A_u	151	145	6.50
20	B_g	939	902	0.00
21	B_g	923	887	0.00
22	B_g	792	761	0.00
23	B_g	669	643	0.00
24	B_g	555	533	0.00
25	B_u	3253	3126	18.17
26	B_u	3231	3105	11.41
27	B_u	3217	3091	11.74
28	B_u	1675	1610	51.68
29	B_u	1564	1503	17.99
30	B_u	1346	1294	20.19
31	B_u	1270	1220	17.61
32	B_u	1129	1085	47.67
33	B_u	1064	1023	5.90
34	B_u	958	921	7.65
35	B_u	849	816	8.98
36	B_u	446	429	3.80

Atom	x (Å)	y (Å)
C1	1.337	1.083
C2	2.153	-0.169
C3	1.337	-1.237
C4	-1.337	-1.083
C5	-2.153	0.169
C6	-1.337	1.237
C7	0.042	0.727
C8	-0.042	-0.727
H9	1.760	2.079
H10	3.234	-0.183
H11	1.632	-2.276
H12	-1.760	-2.079
H13	-3.234	0.183
H14	-1.632	2.276

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14
C1		1.4938	2.3201	3.4414	3.6080	2.6789	1.3435	2.2756	1.0822	2.2803	3.3718	4.4262	4.6592	3.2002
C2	1.4938		1.3445	3.6080	4.3191	3.7626	2.2935	2.2646	2.2816	1.0813	2.1709	4.3546	5.3986	4.5059
C3	2.3201	1.3445		2.6789	3.7626	3.6435	2.3533	1.4701	3.3431	2.1705	1.0799	3.2096	4.7868	4.6000
C4	3.4414	3.6080	2.6789		1.4938	2.3201	2.2756	1.3435	4.4262	4.6592	3.2002	1.0822	2.2803	3.3718
C5	3.6080	4.3191	3.7626	1.4938		1.3445	2.2646	2.2935	4.3546	5.3986	4.5059	2.2816	1.0813	2.1709
C6	2.6789	3.7626	3.6435	2.3201	1.3445		1.4701	2.3533	3.2096	4.7868	4.6000	3.3431	2.1705	1.0799
C7	1.3435	2.2935	2.3533	2.2756	2.2646	1.4701		1.4570	2.1864	3.3197	3.3985	3.3349	3.3208	2.2804
C8	2.2756	2.2646	1.4701	1.3435	2.2935	2.3533	1.4570		3.3349	3.3208	2.2804	2.1864	3.3197	3.3985
H9	1.0822	2.2816	3.3431	4.4262	4.3546	3.2096	2.1864	3.3349		2.6996	4.3569	5.4481	5.3422	3.3980
H10	2.2803	1.0813	2.1705	4.6592	5.3986	4.7868	3.3197	3.3208	2.6996		2.6360	5.3422	6.4787	5.4522
H11	3.3718	2.1709	1.0799	3.2002	4.5059	4.6000	3.3985	2.2804	4.3569	2.6360		3.3980	5.4522	5.6016
H12	4.4262	4.3546	3.2096	1.0822	2.2816	3.3431	3.3349	2.1864	5.4481	5.3422	3.3980		2.6996	4.3569
H13	4.6592	5.3986	4.7868	2.2803	1.0813	2.1705	3.3208	3.3197	5.3422	6.4787	5.4522	2.6996		2.6360
H14	3.2002	4.5059	4.6000	3.3718	2.1709	1.0799	2.2804	3.3985	3.3980	5.4522	5.6016	4.3569	2.6360

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	109.546	C1	C2	H10	123.844
C1	C7	C6	144.358	C1	C7	C8	108.622
C2	C1	C7	107.752	C2	C1	H9	123.900
C2	C3	C8	107.061	C2	C3	H11	126.788
C3	C2	H10	126.610	C3	C8	C4	144.358
C3	C8	C7	107.019	C4	C5	C6	109.546
C4	C5	H13	123.844	C4	C8	C7	108.622
C5	C4	C8	107.752	C5	C4	H12	123.900
C5	C6	C7	107.061	C5	C6	H14	126.788
C6	C5	H13	126.610	C6	C7	C8	107.019
C7	C1	H9	128.348	C7	C6	H14	126.151
C8	C3	H11	126.151	C8	C4	H12	128.348

All results from a given calculation for C₈H₆ (Pentalene)

using model chemistry: PBE1PBE/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	-0.143
2	C	-0.125
3	C	-0.191
4	C	-0.143
5	C	-0.125
6	C	-0.191
7	C	0.087
8	C	0.087
9	H	0.122
10	H	0.126
11	H	0.123
12	H	0.122
13	H	0.126
14	H	0.123

	x	y	z
x	18.458	1.009	0.000
y	1.009	12.802	0.000
z	0.000	0.000	6.274

<r²>	216.301
(<r²>)^1/2	14.707

All results from a given calculation for C8H6 (Pentalene)

using model chemistry: PBE1PBE/cc-pVTZ

States and conformations

All results from a given calculation for C₈H₆ (Pentalene)