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	hartrees
Energy at 0K	-307.994955
Energy at 298.15K	-308.000426
HF Energy	-307.994955
Nuclear repulsion energy	312.436108

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3176	3158	0.00
2	A_g	3154	3135	0.00
3	A_g	3135	3116	0.00
4	A_g	1600	1591	0.00
5	A_g	1496	1487	0.00
6	A_g	1350	1342	0.00
7	A_g	1270	1262	0.00
8	A_g	1143	1136	0.00
9	A_g	1054	1048	0.00
10	A_g	933	927	0.00
11	A_g	835	831	0.00
12	A_g	679	675	0.00
13	A_g	636	632	0.00
14	A_u	889	884	4.86
15	A_u	841	837	6.21
16	A_u	694	690	68.74
17	A_u	494	491	9.55
18	A_u	287	286	0.85
19	A_u	146	145	5.01
20	B_g	890	885	0.00
21	B_g	879	874	0.00
22	B_g	760	756	0.00
23	B_g	645	642	0.00
24	B_g	537	534	0.00
25	B_u	3176	3158	21.45
26	B_u	3155	3136	10.79
27	B_u	3135	3117	16.03
28	B_u	1608	1599	69.23
29	B_u	1499	1490	14.67
30	B_u	1286	1278	22.16
31	B_u	1213	1206	17.18
32	B_u	1091	1085	41.08
33	B_u	1023	1017	1.91
34	B_u	929	924	16.73
35	B_u	817	812	6.71
36	B_u	430	428	3.66

Atom	x (Å)	y (Å)
C1	1.354	1.100
C2	2.182	-0.158
C3	1.354	-1.244
C4	-1.354	-1.100
C5	-2.182	0.158
C6	-1.354	1.244
C7	0.039	0.735
C8	-0.039	-0.735
H9	1.780	2.113
H10	3.279	-0.168
H11	1.655	-2.298
H12	-1.780	-2.113
H13	-3.279	0.168
H14	-1.655	2.298

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14
C1		1.5062	2.3443	3.4898	3.6593	2.7119	1.3649	2.3042	1.0986	2.3056	3.4116	4.4890	4.7263	3.2382
C2	1.5062		1.3654	3.6593	4.3750	3.8035	2.3212	2.2946	2.3061	1.0976	2.2039	4.4182	5.4708	4.5550
C3	2.3443	1.3654		2.7119	3.8035	3.6772	2.3757	1.4832	3.3837	2.2054	1.0961	3.2527	4.8437	4.6471
C4	3.4898	3.6593	2.7119		1.5062	2.3443	2.3042	1.3649	4.4890	4.7263	3.2382	1.0986	2.3056	3.4116
C5	3.6593	4.3750	3.8035	1.5062		1.3654	2.2946	2.3212	4.4182	5.4708	4.5550	2.3061	1.0976	2.2039
C6	2.7119	3.8035	3.6772	2.3443	1.3654		1.4832	2.3757	3.2527	4.8437	4.6471	3.3837	2.2054	1.0961
C7	1.3649	2.3212	2.3757	2.3042	2.2946	1.4832		1.4718	2.2207	3.3637	3.4361	3.3794	3.3665	2.3047
C8	2.3042	2.2946	1.4832	1.3649	2.3212	2.3757	1.4718		3.3794	3.3665	2.3047	2.2207	3.3637	3.4361
H9	1.0986	2.3061	3.3837	4.4890	4.4182	3.2527	2.2207	3.3794		2.7295	4.4126	5.5261	5.4206	3.4399
H10	2.3056	1.0976	2.2054	4.7263	5.4708	4.8437	3.3637	3.3665	2.7295		2.6788	5.4206	6.5673	5.5158
H11	3.4116	2.2039	1.0961	3.2382	4.5550	4.6471	3.4361	2.3047	4.4126	2.6788		3.4399	5.5158	5.6631
H12	4.4890	4.4182	3.2527	1.0986	2.3061	3.3837	3.3794	2.2207	5.5261	5.4206	3.4399		2.7295	4.4126
H13	4.7263	5.4708	4.8437	2.3056	1.0976	2.2054	3.3665	3.3637	5.4206	6.5673	5.5158	2.7295		2.6788
H14	3.2382	4.5550	4.6471	3.4116	2.2039	1.0961	2.3047	3.4361	3.4399	5.5158	5.6631	4.4126	2.6788

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	109.349	C1	C2	H10	123.862
C1	C7	C6	144.393	C1	C7	C8	108.583
C2	C1	C7	107.795	C2	C1	H9	123.836
C2	C3	C8	107.248	C2	C3	H11	126.770
C3	C2	H10	126.789	C3	C8	C4	144.393
C3	C8	C7	107.025	C4	C5	C6	109.349
C4	C5	H13	123.862	C4	C8	C7	108.583
C5	C4	C8	107.795	C5	C4	H12	123.836
C5	C6	C7	107.248	C5	C6	H14	126.770
C6	C5	H13	126.789	C6	C7	C8	107.025
C7	C1	H9	128.369	C7	C6	H14	125.982
C8	C3	H11	125.982	C8	C4	H12	128.369

All results from a given calculation for C₈H₆ (Pentalene)

using model chemistry: PBEPBEultrafine/cc-pVDZ

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	-0.063
2	C	0.030
3	C	-0.024
4	C	-0.063
5	C	0.030
6	C	-0.024
7	C	0.123
8	C	0.123
9	H	-0.020
10	H	-0.021
11	H	-0.026
12	H	-0.020
13	H	-0.021
14	H	-0.026

	x	y	z
x	18.679	0.825	0.000
y	0.825	12.923	0.000
z	0.000	0.000	4.650

<r²>	220.739
(<r²>)^1/2	14.857

All results from a given calculation for C8H6 (Pentalene)

using model chemistry: PBEPBEultrafine/cc-pVDZ

States and conformations

All results from a given calculation for C₈H₆ (Pentalene)