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	hartrees
Energy at 0K	-308.354828
Energy at 298.15K	-308.360514
HF Energy	-308.354828
Nuclear repulsion energy	315.526536

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3262	3114	0.00
2	A_g	3240	3092	0.00
3	A_g	3227	3080	0.00
4	A_g	1680	1604	0.00
5	A_g	1583	1511	0.00
6	A_g	1403	1339	0.00
7	A_g	1337	1276	0.00
8	A_g	1204	1149	0.00
9	A_g	1116	1065	0.00
10	A_g	970	926	0.00
11	A_g	863	824	0.00
12	A_g	716	683	0.00
13	A_g	663	632	0.00
14	A_u	925	883	5.65
15	A_u	882	841	18.10
16	A_u	720	687	108.28
17	A_u	513	489	10.72
18	A_u	297	284	2.19
19	A_u	149	143	7.60
20	B_g	923	881	0.00
21	B_g	913	871	0.00
22	B_g	783	747	0.00
23	B_g	661	631	0.00
24	B_g	554	529	0.00
25	B_u	3262	3113	32.78
26	B_u	3241	3093	27.17
27	B_u	3228	3081	14.85
28	B_u	1681	1604	50.36
29	B_u	1569	1497	17.03
30	B_u	1353	1291	20.65
31	B_u	1279	1220	18.20
32	B_u	1134	1082	48.68
33	B_u	1067	1019	6.71
34	B_u	962	919	7.75
35	B_u	854	815	8.95
36	B_u	448	427	4.10

Atom	x (Å)	y (Å)
C1	1.340	1.084
C2	2.157	-0.168
C3	1.340	-1.239
C4	-1.340	-1.084
C5	-2.157	0.168
C6	-1.340	1.239
C7	0.042	0.729
C8	-0.042	-0.729
H9	1.763	2.081
H10	3.239	-0.182
H11	1.635	-2.278
H12	-1.763	-2.081
H13	-3.239	0.182
H14	-1.635	2.278

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14
C1		1.4959	2.3231	3.4471	3.6147	2.6836	1.3459	2.2793	1.0832	2.2833	3.3759	4.4327	4.6671	3.2052
C2	1.4959		1.3468	3.6147	4.3272	3.7691	2.2978	2.2690	2.2841	1.0825	2.1738	4.3619	5.4079	4.5129
C3	2.3231	1.3468		2.6836	3.7691	3.6490	2.3569	1.4724	3.3470	2.1738	1.0810	3.2150	4.7944	4.6063
C4	3.4471	3.6147	2.6836		1.4959	2.3231	2.2793	1.3459	4.4327	4.6671	3.2052	1.0832	2.2833	3.3759
C5	3.6147	4.3272	3.7691	1.4959		1.3468	2.2690	2.2978	4.3619	5.4079	4.5129	2.2841	1.0825	2.1738
C6	2.6836	3.7691	3.6490	2.3231	1.3468		1.4724	2.3569	3.2150	4.7944	4.6063	3.3470	2.1738	1.0810
C7	1.3459	2.2978	2.3569	2.2793	2.2690	1.4724		1.4597	2.1893	3.3250	3.4032	3.3396	3.3263	2.2831
C8	2.2793	2.2690	1.4724	1.3459	2.2978	2.3569	1.4597		3.3396	3.3263	2.2831	2.1893	3.3250	3.4032
H9	1.0832	2.2841	3.3470	4.4327	4.3619	3.2150	2.1893	3.3396		2.7026	4.3618	5.4554	5.3508	3.4036
H10	2.2833	1.0825	2.1738	4.6671	5.4079	4.7944	3.3250	3.3263	2.7026		2.6399	5.3508	6.4891	5.4602
H11	3.3759	2.1738	1.0810	3.2052	4.5129	4.6063	3.4032	2.2831	4.3618	2.6399		3.4036	5.4602	5.6087
H12	4.4327	4.3619	3.2150	1.0832	2.2841	3.3470	3.3396	2.1893	5.4554	5.3508	3.4036		2.7026	4.3618
H13	4.6671	5.4079	4.7944	2.2833	1.0825	2.1738	3.3263	3.3250	5.3508	6.4891	5.4602	2.7026		2.6399
H14	3.2052	4.5129	4.6063	3.3759	2.1738	1.0810	2.2831	3.4032	3.4036	5.4602	5.6087	4.3618	2.6399

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	109.504	C1	C2	H10	123.855
C1	C7	C6	144.406	C1	C7	C8	108.597
C2	C1	C7	107.796	C2	C1	H9	123.870
C2	C3	C8	107.105	C2	C3	H11	126.774
C3	C2	H10	126.641	C3	C8	C4	144.406
C3	C8	C7	106.997	C4	C5	C6	109.504
C4	C5	H13	123.855	C4	C8	C7	108.597
C5	C4	C8	107.796	C5	C4	H12	123.870
C5	C6	C7	107.105	C5	C6	H14	126.774
C6	C5	H13	126.641	C6	C7	C8	106.997
C7	C1	H9	128.333	C7	C6	H14	126.121
C8	C3	H11	126.121	C8	C4	H12	128.333

All results from a given calculation for C₈H₆ (Pentalene)

using model chemistry: mPW1PW91/6-311G*

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	-0.192
2	C	-0.230
3	C	-0.211
4	C	-0.192
5	C	-0.230
6	C	-0.211
7	C	0.013
8	C	0.013
9	H	0.209
10	H	0.207
11	H	0.205
12	H	0.209
13	H	0.207
14	H	0.205

	x	y	z
x	17.777	1.125	0.000
y	1.125	12.237	0.000
z	0.000	0.000	5.144

<r²>	216.710
(<r²>)^1/2	14.721

All results from a given calculation for C8H6 (Pentalene)

using model chemistry: mPW1PW91/6-311G*

States and conformations

All results from a given calculation for C₈H₆ (Pentalene)