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	hartrees
Energy at 0K	-308.261536
Energy at 298.15K	-308.267048
HF Energy	-308.261536
Nuclear repulsion energy	313.899956

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3186	3141	0.00
2	A_g	3164	3120	0.00
3	A_g	3146	3102	0.00
4	A_g	1597	1574	0.00
5	A_g	1489	1468	0.00
6	A_g	1348	1330	0.00
7	A_g	1278	1261	0.00
8	A_g	1162	1145	0.00
9	A_g	1085	1070	0.00
10	A_g	926	914	0.00
11	A_g	846	834	0.00
12	A_g	698	688	0.00
13	A_g	646	637	0.00
14	A_u	886	874	6.41
15	A_u	844	833	10.23
16	A_u	689	679	88.80
17	A_u	497	490	9.92
18	A_u	286	282	1.28
19	A_u	136	134	5.75
20	B_g	890	878	0.00
21	B_g	878	865	0.00
22	B_g	760	749	0.00
23	B_g	641	632	0.00
24	B_g	542	534	0.00
25	B_u	3186	3141	34.19
26	B_u	3165	3121	20.62
27	B_u	3147	3103	21.80
28	B_u	1597	1575	64.18
29	B_u	1492	1471	13.47
30	B_u	1310	1292	18.94
31	B_u	1241	1224	13.24
32	B_u	1103	1088	45.04
33	B_u	1037	1023	5.15
34	B_u	924	911	12.30
35	B_u	847	835	7.98
36	B_u	437	431	3.42

Atom	x (Å)	y (Å)
C1	1.347	1.090
C2	2.172	-0.157
C3	1.347	-1.238
C4	-1.347	-1.090
C5	-2.172	0.157
C6	-1.347	1.238
C7	0.035	0.728
C8	-0.035	-0.728
H9	1.760	2.093
H10	3.255	-0.170
H11	1.645	-2.278
H12	-1.760	-2.093
H13	-3.255	0.170
H14	-1.645	2.278

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14
C1		1.4949	2.3275	3.4650	3.6407	2.6978	1.3609	2.2836	1.0851	2.2863	3.3813	4.4478	4.6929	3.2197
C2	1.4949		1.3602	3.6407	4.3557	3.7853	2.3134	2.2799	2.2873	1.0829	2.1862	4.3831	5.4370	4.5281
C3	2.3275	1.3602		2.6978	3.7853	3.6585	2.3638	1.4726	3.3565	2.1867	1.0826	3.2223	4.8123	4.6170
C4	3.4650	3.6407	2.6978		1.4949	2.3275	2.2836	1.3609	4.4478	4.6929	3.2197	1.0851	2.2863	3.3813
C5	3.6407	4.3557	3.7853	1.4949		1.3602	2.2799	2.3134	4.3831	5.4370	4.5281	2.2873	1.0829	2.1862
C6	2.6978	3.7853	3.6585	2.3275	1.3602		1.4726	2.3638	3.2223	4.8123	4.6170	3.3565	2.1867	1.0826
C7	1.3609	2.3134	2.3638	2.2836	2.2799	1.4726		1.4586	2.1996	3.3431	3.4110	3.3441	3.3369	2.2859
C8	2.2836	2.2799	1.4726	1.3609	2.3134	2.3638	1.4586		3.3441	3.3369	2.2859	2.1996	3.3431	3.4110
H9	1.0851	2.2873	3.3565	4.4478	4.3831	3.2223	2.1996	3.3441		2.7123	4.3731	5.4694	5.3711	3.4103
H10	2.2863	1.0829	2.1867	4.6929	5.4370	4.8123	3.3431	3.3369	2.7123		2.6528	5.3711	6.5189	5.4779
H11	3.3813	2.1862	1.0826	3.2197	4.5281	4.6170	3.4110	2.2859	4.3731	2.6528		3.4103	5.4779	5.6208
H12	4.4478	4.3831	3.2223	1.0851	2.2873	3.3565	3.3441	2.1996	5.4694	5.3711	3.4103		2.7123	4.3731
H13	4.6929	5.4370	4.8123	2.2863	1.0829	2.1867	3.3369	3.3431	5.3711	6.5189	5.4779	2.7123		2.6528
H14	3.2197	4.5281	4.6170	3.3813	2.1862	1.0826	2.2859	3.4110	3.4103	5.4779	5.6208	4.3731	2.6528

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	109.072	C1	C2	H10	124.194
C1	C7	C6	144.400	C1	C7	C8	108.100
C2	C1	C7	108.176	C2	C1	H9	123.937
C2	C3	C8	107.151	C2	C3	H11	126.607
C3	C2	H10	126.734	C3	C8	C4	144.400
C3	C8	C7	107.501	C4	C5	C6	109.072
C4	C5	H13	124.194	C4	C8	C7	108.100
C5	C4	C8	108.176	C5	C4	H12	123.937
C5	C6	C7	107.151	C5	C6	H14	126.607
C6	C5	H13	126.734	C6	C7	C8	107.501
C7	C1	H9	127.887	C7	C6	H14	126.242
C8	C3	H11	126.242	C8	C4	H12	127.887

All results from a given calculation for C₈H₆ (Pentalene)

using model chemistry: B97D3/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	-0.107
2	C	-0.120
3	C	-0.149
4	C	-0.107
5	C	-0.120
6	C	-0.149
7	C	0.087
8	C	0.087
9	H	0.092
10	H	0.101
11	H	0.095
12	H	0.092
13	H	0.101
14	H	0.095

	x	y	z
x	19.210	0.815	0.000
y	0.815	13.319	0.000
z	0.000	0.000	6.333

<r²>	219.051
(<r²>)^1/2	14.800

All results from a given calculation for C8H6 (Pentalene)

using model chemistry: B97D3/cc-pVTZ

States and conformations

All results from a given calculation for C₈H₆ (Pentalene)