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	hartrees
Energy at 0K	-308.342690
Energy at 298.15K	-308.348177
HF Energy	-308.342690
Nuclear repulsion energy	313.127810

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3155	3145	0.00
2	A_g	3134	3125	0.00
3	A_g	3118	3109	0.00
4	A_g	1576	1572	0.00
5	A_g	1474	1469	0.00
6	A_g	1337	1333	0.00
7	A_g	1268	1264	0.00
8	A_g	1154	1150	0.00
9	A_g	1082	1079	0.00
10	A_g	912	909	0.00
11	A_g	827	824	0.00
12	A_g	688	686	0.00
13	A_g	633	631	0.00
14	A_u	884	881	6.42
15	A_u	844	841	11.57
16	A_u	691	689	87.25
17	A_u	496	495	9.39
18	A_u	287	286	1.15
19	A_u	148	147	5.24
20	B_g	888	885	0.00
21	B_g	876	874	0.00
22	B_g	758	756	0.00
23	B_g	643	641	0.00
24	B_g	539	538	0.00
25	B_u	3154	3145	30.68
26	B_u	3135	3126	17.92
27	B_u	3119	3110	19.24
28	B_u	1574	1569	59.78
29	B_u	1473	1468	11.30
30	B_u	1305	1301	17.08
31	B_u	1235	1232	13.15
32	B_u	1094	1091	39.68
33	B_u	1025	1022	9.28
34	B_u	911	908	11.01
35	B_u	834	831	7.92
36	B_u	431	430	3.33

Atom	x (Å)	y (Å)
C1	1.351	1.094
C2	2.177	-0.168
C3	1.351	-1.246
C4	-1.351	-1.094
C5	-2.177	0.168
C6	-1.351	1.246
C7	0.042	0.735
C8	-0.042	-0.735
H9	1.776	2.094
H10	3.263	-0.181
H11	1.646	-2.289
H12	-1.776	-2.094
H13	-3.263	0.181
H14	-1.646	2.289

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14
C1		1.5086	2.3400	3.4769	3.6478	2.7066	1.3572	2.2989	1.0865	2.2978	3.3959	4.4654	4.7033	3.2271
C2	1.5086		1.3579	3.6478	4.3675	3.8014	2.3180	2.2907	2.2978	1.0855	2.1862	4.3970	5.4512	4.5454
C3	2.3400	1.3579		2.7066	3.8014	3.6761	2.3740	1.4844	3.3669	2.1882	1.0841	3.2398	4.8295	4.6350
C4	3.4769	3.6478	2.7066		1.5086	2.3400	2.2989	1.3572	4.4654	4.7033	3.2271	1.0865	2.2978	3.3959
C5	3.6478	4.3675	3.8014	1.5086		1.3579	2.2907	2.3180	4.3970	5.4512	4.5454	2.2978	1.0855	2.1862
C6	2.7066	3.8014	3.6761	2.3400	1.3579		1.4844	2.3740	3.2398	4.8295	4.6350	3.3669	2.1882	1.0841
C7	1.3572	2.3180	2.3740	2.2989	2.2907	1.4844		1.4715	2.2028	3.3480	3.4229	3.3624	3.3511	2.2954
C8	2.2989	2.2907	1.4844	1.3572	2.3180	2.3740	1.4715		3.3624	3.3511	2.2954	2.2028	3.3480	3.4229
H9	1.0865	2.2978	3.3669	4.4654	4.3970	3.2398	2.2028	3.3624		2.7179	4.3851	5.4910	5.3893	3.4277
H10	2.2978	1.0855	2.1882	4.7033	5.4512	4.8295	3.3480	3.3511	2.7179		2.6564	5.3893	6.5354	5.4956
H11	3.3959	2.1862	1.0841	3.2271	4.5454	4.6350	3.4229	2.2954	4.3851	2.6564		3.4277	5.4956	5.6395
H12	4.4654	4.3970	3.2398	1.0865	2.2978	3.3669	3.3624	2.2028	5.4910	5.3893	3.4277		2.7179	4.3851
H13	4.7033	5.4512	4.8295	2.2978	1.0855	2.1882	3.3511	3.3480	5.3893	6.5354	5.4956	2.7179		2.6564
H14	3.2271	4.5454	4.6350	3.3959	2.1862	1.0841	2.2954	3.4229	3.4277	5.4956	5.6395	4.3851	2.6564

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	109.325	C1	C2	H10	123.873
C1	C7	C6	144.489	C1	C7	C8	108.654
C2	C1	C7	107.849	C2	C1	H9	123.794
C2	C3	C8	107.315	C2	C3	H11	126.724
C3	C2	H10	126.802	C3	C8	C4	144.489
C3	C8	C7	106.857	C4	C5	C6	109.325
C4	C5	H13	123.873	C4	C8	C7	108.654
C5	C4	C8	107.849	C5	C4	H12	123.794
C5	C6	C7	107.315	C5	C6	H14	126.724
C6	C5	H13	126.802	C6	C7	C8	106.857
C7	C1	H9	128.356	C7	C6	H14	125.961
C8	C3	H11	125.961	C8	C4	H12	128.356

All results from a given calculation for C₈H₆ (Pentalene)

using model chemistry: BLYP/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	-0.127
2	C	-0.109
3	C	-0.152
4	C	-0.127
5	C	-0.109
6	C	-0.152
7	C	0.104
8	C	0.104
9	H	0.094
10	H	0.097
11	H	0.093
12	H	0.094
13	H	0.097
14	H	0.093

	x	y	z
x	19.293	0.812	0.000
y	0.812	13.410	0.000
z	0.000	0.000	6.309

<r²>	220.370
(<r²>)^1/2	14.845

All results from a given calculation for C8H6 (Pentalene)

using model chemistry: BLYP/cc-pVTZ

States and conformations

All results from a given calculation for C₈H₆ (Pentalene)