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	hartrees
Energy at 0K	-307.441206
Energy at 298.15K	-307.446614
HF Energy	-306.353173
Nuclear repulsion energy	314.785855

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3322	3104	0.00
2	A_g	3300	3084	0.00
3	A_g	3283	3068	0.00
4	A_g	1663	1554	0.00
5	A_g	1582	1478	0.00
6	A_g	1423	1329	0.00
7	A_g	1355	1267	0.00
8	A_g	1224	1144	0.00
9	A_g	1133	1058	0.00
10	A_g	995	930	0.00
11	A_g	871	814	0.00
12	A_g	723	675	0.00
13	A_g	667	623	0.00
14	A_u	848	792	5.60
15	A_u	804	752	20.50
16	A_u	695	650	81.80
17	A_u	455	425	1.74
18	A_u	292	273	1.41
19	A_u	106	99	4.11
20	B_g	882	824	0.00
21	B_g	837	782	0.00
22	B_g	721	673	0.00
23	B_g	606	567	0.00
24	B_g	512	479	0.00
25	B_u	3322	3104	24.93
26	B_u	3301	3084	9.53
27	B_u	3284	3069	14.91
28	B_u	1660	1551	29.55
29	B_u	1552	1450	9.45
30	B_u	1377	1286	14.45
31	B_u	1300	1214	17.24
32	B_u	1154	1078	31.94
33	B_u	1077	1006	5.84
34	B_u	981	917	3.61
35	B_u	852	797	5.27
36	B_u	450	420	3.12

Atom	x (Å)	y (Å)
C1	1.344	1.095
C2	2.163	-0.156
C3	1.344	-1.238
C4	-1.344	-1.095
C5	-2.163	0.156
C6	-1.344	1.238
C7	0.038	0.730
C8	-0.038	-0.730
H9	1.763	2.091
H10	3.243	-0.166
H11	1.641	-2.274
H12	-1.763	-2.091
H13	-3.243	0.166
H14	-1.641	2.274

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14
C1		1.4950	2.3321	3.4659	3.6304	2.6908	1.3557	2.2885	1.0812	2.2798	3.3821	4.4495	4.6798	3.2097
C2	1.4950		1.3575	3.6304	4.3379	3.7735	2.3027	2.2748	2.2822	1.0799	2.1821	4.3773	5.4161	4.5146
C3	2.3321	1.3575		2.6908	3.7735	3.6533	2.3615	1.4715	3.3550	2.1811	1.0788	3.2214	4.7967	4.6091
C4	3.4659	3.6304	2.6908		1.4950	2.3321	2.2885	1.3557	4.4495	4.6798	3.2097	1.0812	2.2798	3.3821
C5	3.6304	4.3379	3.7735	1.4950		1.3575	2.2748	2.3027	4.3773	5.4161	4.5146	2.2822	1.0799	2.1821
C6	2.6908	3.7735	3.6533	2.3321	1.3575		1.4715	2.3615	3.2214	4.7967	4.6091	3.3550	2.1811	1.0788
C7	1.3557	2.3027	2.3615	2.2885	2.2748	1.4715		1.4621	2.1973	3.3283	3.4057	3.3468	3.3291	2.2813
C8	2.2885	2.2748	1.4715	1.3557	2.3027	2.3615	1.4621		3.3468	3.3291	2.2813	2.1973	3.3283	3.4057
H9	1.0812	2.2822	3.3550	4.4495	4.3773	3.2214	2.1973	3.3468		2.6993	4.3672	5.4700	5.3634	3.4091
H10	2.2798	1.0799	2.1811	4.6798	5.4161	4.7967	3.3283	3.3291	2.6993		2.6479	5.3634	6.4949	5.4603
H11	3.3821	2.1821	1.0788	3.2097	4.5146	4.6091	3.4057	2.2813	4.3672	2.6479		3.4091	5.4603	5.6097
H12	4.4495	4.3773	3.2214	1.0812	2.2822	3.3550	3.3468	2.1973	5.4700	5.3634	3.4091		2.6993	4.3672
H13	4.6798	5.4161	4.7967	2.2798	1.0799	2.1811	3.3291	3.3283	5.3634	6.4949	5.4603	2.6993		2.6479
H14	3.2097	4.5146	4.6091	3.3821	2.1821	1.0788	2.2813	3.4057	3.4091	5.4603	5.6097	4.3672	2.6479

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	109.593	C1	C2	H10	123.802
C1	C7	C6	144.231	C1	C7	C8	108.556
C2	C1	C7	107.659	C2	C1	H9	123.930
C2	C3	C8	106.979	C2	C3	H11	126.818
C3	C2	H10	126.606	C3	C8	C4	144.231
C3	C8	C7	107.212	C4	C5	C6	109.593
C4	C5	H13	123.802	C4	C8	C7	108.556
C5	C4	C8	107.659	C5	C4	H12	123.930
C5	C6	C7	106.979	C5	C6	H14	126.818
C6	C5	H13	126.606	C6	C7	C8	107.212
C7	C1	H9	128.411	C7	C6	H14	126.203
C8	C3	H11	126.203	C8	C4	H12	128.411

All results from a given calculation for C₈H₆ (Pentalene)

using model chemistry: MP2=FULL/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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All results from a given calculation for C8H6 (Pentalene)

using model chemistry: MP2=FULL/6-31G**

States and conformations

All results from a given calculation for C₈H₆ (Pentalene)