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	hartrees
Energy at 0K	-308.231296
Energy at 298.15K	-308.236743
HF Energy	-308.231296
Nuclear repulsion energy	311.987709

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3168	3142	0.00
2	A_g	3147	3121	0.00
3	A_g	3131	3106	0.00
4	A_g	1594	1581	0.00
5	A_g	1494	1482	0.00
6	A_g	1352	1341	0.00
7	A_g	1277	1267	0.00
8	A_g	1165	1155	0.00
9	A_g	1089	1080	0.00
10	A_g	925	918	0.00
11	A_g	826	819	0.00
12	A_g	685	679	0.00
13	A_g	634	629	0.00
14	A_u	876	869	7.36
15	A_u	833	826	6.67
16	A_u	694	688	65.39
17	A_u	497	493	6.24
18	A_u	292	289	0.67
19	A_u	162	161	3.35
20	B_g	887	880	0.00
21	B_g	861	855	0.00
22	B_g	772	766	0.00
23	B_g	647	642	0.00
24	B_g	536	532	0.00
25	B_u	3167	3141	43.22
26	B_u	3148	3122	24.91
27	B_u	3132	3106	23.40
28	B_u	1592	1579	56.28
29	B_u	1488	1476	10.48
30	B_u	1316	1305	15.54
31	B_u	1247	1237	14.88
32	B_u	1104	1095	36.51
33	B_u	1027	1019	8.09
34	B_u	923	915	9.95
35	B_u	827	820	8.24
36	B_u	434	430	3.05

Atom	x (Å)	y (Å)
C1	1.356	1.099
C2	2.186	-0.165
C3	1.356	-1.250
C4	-1.356	-1.099
C5	-2.186	0.165
C6	-1.356	1.250
C7	0.041	0.737
C8	-0.041	-0.737
H9	1.783	2.105
H10	3.277	-0.175
H11	1.653	-2.299
H12	-1.783	-2.105
H13	-3.277	0.175
H14	-1.653	2.299

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14
C1		1.5122	2.3490	3.4917	3.6629	2.7167	1.3641	2.3078	1.0924	2.3052	3.4108	4.4859	4.7245	3.2393
C2	1.5122		1.3652	3.6629	4.3836	3.8140	2.3267	2.2990	2.3054	1.0915	2.1989	4.4175	5.4732	4.5611
C3	2.3490	1.3652		2.7167	3.8140	3.6885	2.3829	1.4884	3.3816	2.2008	1.0900	3.2540	4.8475	4.6524
C4	3.4917	3.6629	2.7167		1.5122	2.3490	2.3078	1.3641	4.4859	4.7245	3.2393	1.0924	2.3052	3.4108
C5	3.6629	4.3836	3.8140	1.5122		1.3652	2.2990	2.3267	4.4175	5.4732	4.5611	2.3054	1.0915	2.1989
C6	2.7167	3.8140	3.6885	2.3490	1.3652		1.4884	2.3829	3.2540	4.8475	4.6524	3.3816	2.2008	1.0900
C7	1.3641	2.3267	2.3829	2.3078	2.2990	1.4884		1.4770	2.2148	3.3622	3.4372	3.3774	3.3654	2.3037
C8	2.3078	2.2990	1.4884	1.3641	2.3267	2.3829	1.4770		3.3774	3.3654	2.3037	2.2148	3.3622	3.4372
H9	1.0924	2.3054	3.3816	4.4859	4.4175	3.2540	2.2148	3.3774		2.7259	4.4054	5.5174	5.4157	3.4416
H10	2.3052	1.0915	2.2008	4.7245	5.4732	4.8475	3.3622	3.3654	2.7259		2.6733	5.4157	6.5635	5.5158
H11	3.4108	2.1989	1.0900	3.2393	4.5611	4.6524	3.4372	2.3037	4.4054	2.6733		3.4416	5.5158	5.6623
H12	4.4859	4.4175	3.2540	1.0924	2.3054	3.3816	3.3774	2.2148	5.5174	5.4157	3.4416		2.7259	4.4054
H13	4.7245	5.4732	4.8475	2.3052	1.0915	2.2008	3.3654	3.3622	5.4157	6.5635	5.5158	2.7259		2.6733
H14	3.2393	4.5611	4.6524	3.4108	2.1989	1.0900	2.3037	3.4372	3.4416	5.5158	5.6623	4.4054	2.6733

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	109.337	C1	C2	H10	123.788
C1	C7	C6	144.479	C1	C7	C8	108.579
C2	C1	C7	107.870	C2	C1	H9	123.731
C2	C3	C8	107.272	C2	C3	H11	126.811
C3	C2	H10	126.875	C3	C8	C4	144.479
C3	C8	C7	106.942	C4	C5	C6	109.337
C4	C5	H13	123.788	C4	C8	C7	108.579
C5	C4	C8	107.870	C5	C4	H12	123.731
C5	C6	C7	107.272	C5	C6	H14	126.811
C6	C5	H13	126.875	C6	C7	C8	106.942
C7	C1	H9	128.399	C7	C6	H14	125.917
C8	C3	H11	125.917	C8	C4	H12	128.399

All results from a given calculation for C₈H₆ (Pentalene)

using model chemistry: BLYP/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	-0.184
2	C	-0.141
3	C	-0.122
4	C	-0.184
5	C	-0.141
6	C	-0.122
7	C	0.127
8	C	0.127
9	H	0.110
10	H	0.104
11	H	0.106
12	H	0.110
13	H	0.104
14	H	0.106

	x	y	z
x	17.906	0.867	0.000
y	0.867	12.309	0.000
z	0.000	0.000	4.042

<r²>	221.057
(<r²>)^1/2	14.868

All results from a given calculation for C8H6 (Pentalene)

using model chemistry: BLYP/6-31G*

States and conformations

All results from a given calculation for C₈H₆ (Pentalene)