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	hartrees
Energy at 0K	-307.493310
Energy at 298.15K	-307.498556
HF Energy	-306.365579
Nuclear repulsion energy	314.228401

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3342	3113	21.79
2	A'	3342	3113	0.26
3	A'	3320	3093	18.43
4	A'	3319	3092	0.00
5	A'	3309	3083	10.17
6	A'	3308	3082	0.00
7	A'	1739	1620	0.00
8	A'	1717	1599	14.82
9	A'	1640	1528	0.00
10	A'	1603	1494	17.33
11	A'	1427	1329	0.00
12	A'	1390	1295	12.92
13	A'	1377	1283	0.00
14	A'	1309	1219	12.87
15	A'	1230	1146	0.00
16	A'	1160	1081	22.69
17	A'	1144	1066	0.00
18	A'	1079	1005	10.17
19	A'	986	919	0.00
20	A'	972	906	0.67
21	A'	873	814	0.00
22	A'	864	805	6.12
23	A'	738	688	0.00
24	A'	669	623	0.00
25	A'	456	425	3.50
26	A"	898	837	0.00
27	A"	879	819	7.14
28	A"	847	789	0.00
29	A"	814	758	36.55
30	A"	708	660	0.00
31	A"	705	657	116.51
32	A"	534	497	0.00
33	A"	453	422	2.27
34	A"	435	406	0.00
35	A"	285	266	3.30
36	A"	53	50	6.79

Atom	x (Å)	y (Å)
C1	-0.715	-1.579
C2	0.715	-2.049
C3	1.550	-0.983
C4	0.715	1.579
C5	-0.715	2.049
C6	-1.550	0.983
C7	-0.699	-0.229
C8	0.699	0.229
H9	-1.567	-2.241
H10	1.003	-3.088
H11	2.627	-1.004
H12	1.567	2.241
H13	-1.003	3.088
H14	-2.627	1.004

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14
C1		1.5052	2.3425	3.4668	3.6280	2.6945	1.3504	2.2952	1.0789	2.2864	3.3911	4.4496	4.6759	3.2139
C2	1.5052		1.3545	3.6280	4.3402	3.7845	2.3050	2.2777	2.2902	1.0781	2.1788	4.3735	5.4165	4.5267
C3	2.3425	1.3545		2.6945	3.7845	3.6710	2.3724	1.4805	3.3617	2.1752	1.0770	3.2234	4.8051	4.6257
C4	3.4668	3.6280	2.6945		1.5052	2.3424	2.2952	1.3504	4.4496	4.6759	3.2139	1.0789	2.2864	3.3911
C5	3.6280	4.3402	3.7845	1.5052		1.3545	2.2777	2.3050	4.3735	5.4165	4.5267	2.2902	1.0781	2.1788
C6	2.6945	3.7845	3.6710	2.3424	1.3545		1.4805	2.3724	3.2234	4.8051	4.6257	3.3617	2.1752	1.0770
C7	1.3504	2.3050	2.3724	2.2952	2.2777	1.4805		1.4713	2.1912	3.3275	3.4154	3.3518	3.3305	2.2884
C8	2.2952	2.2777	1.4805	1.3504	2.3050	2.3724	1.4713		3.3518	3.3305	2.2884	2.1912	3.3275	3.4154
H9	1.0789	2.2902	3.3617	4.4496	4.3735	3.2234	2.1912	3.3518		2.7061	4.3727	5.4687	5.3584	3.4136
H10	2.2864	1.0781	2.1752	4.6759	5.4165	4.8051	3.3275	3.3305	2.7061		2.6419	5.3584	6.4934	5.4701
H11	3.3911	2.1788	1.0770	3.2139	4.5267	4.6257	3.4154	2.2884	4.3727	2.6419		3.4136	5.4701	5.6248
H12	4.4496	4.3735	3.2234	1.0789	2.2902	3.3617	3.3518	2.1912	5.4687	5.3584	3.4136		2.7061	4.3727
H13	4.6759	5.4165	4.8051	2.2864	1.0781	2.1752	3.3305	3.3275	5.3584	6.4934	5.4701	2.7061		2.6419
H14	3.2139	4.5267	4.6257	3.3911	2.1788	1.0770	2.2884	3.4154	3.4136	5.4701	5.6248	4.3727	2.6419

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	109.885	C1	C2	H10	123.679
C1	C7	C6	144.239	C1	C7	C8	108.786
C2	C1	C7	107.519	C2	C1	H9	123.985
C2	C3	C8	106.835	C2	C3	H11	126.931
C3	C2	H10	126.435	C3	C8	C4	144.239
C3	C8	C7	106.976	C4	C5	C6	109.885
C4	C5	H13	123.679	C4	C8	C7	108.785
C5	C4	C8	107.519	C5	C4	H12	123.985
C5	C6	C7	106.835	C5	C6	H14	126.931
C6	C5	H13	126.435	C6	C7	C8	106.976
C7	C1	H9	128.496	C7	C6	H14	126.234
C8	C3	H11	126.234	C8	C4	H12	128.496

All results from a given calculation for C₈H₆ (Pentalene)

using model chemistry: MP3=FULL/6-31+G**

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: MP3=FULL/6-31+G**

States and conformations

All results from a given calculation for C₈H₆ (Pentalene)