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	hartrees
Energy at 0K	-308.307569
Energy at 298.15K	-308.313282
HF Energy	-308.307569
Nuclear repulsion energy	315.191483

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3284	3125	0.00
2	A_g	3261	3103	0.00
3	A_g	3247	3089	0.00
4	A_g	1691	1609	0.00
5	A_g	1596	1518	0.00
6	A_g	1411	1342	0.00
7	A_g	1343	1278	0.00
8	A_g	1209	1150	0.00
9	A_g	1119	1065	0.00
10	A_g	976	928	0.00
11	A_g	862	820	0.00
12	A_g	713	678	0.00
13	A_g	662	630	0.00
14	A_u	934	889	5.15
15	A_u	888	845	15.21
16	A_u	732	697	84.84
17	A_u	514	489	7.42
18	A_u	300	285	1.35
19	A_u	156	148	5.09
20	B_g	932	887	0.00
21	B_g	921	877	0.00
22	B_g	794	755	0.00
23	B_g	669	637	0.00
24	B_g	554	527	0.00
25	B_u	3284	3124	23.38
26	B_u	3262	3104	13.56
27	B_u	3248	3090	13.54
28	B_u	1691	1609	47.73
29	B_u	1580	1503	15.60
30	B_u	1358	1292	19.06
31	B_u	1282	1220	19.26
32	B_u	1139	1084	44.81
33	B_u	1069	1018	7.52
34	B_u	967	920	6.29
35	B_u	847	806	9.42
36	B_u	450	428	3.82

Atom	x (Å)	y (Å)
C1	1.341	1.087
C2	2.159	-0.167
C3	1.341	-1.240
C4	-1.341	-1.087
C5	-2.159	0.167
C6	-1.341	1.240
C7	0.041	0.730
C8	-0.041	-0.730
H9	1.765	2.084
H10	3.242	-0.179
H11	1.636	-2.281
H12	-1.765	-2.084
H13	-3.242	0.179
H14	-1.636	2.281

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14
C1		1.4968	2.3273	3.4529	3.6195	2.6870	1.3486	2.2827	1.0837	2.2836	3.3805	4.4393	4.6725	3.2081
C2	1.4968		1.3498	3.6195	4.3314	3.7727	2.3001	2.2711	2.2852	1.0829	2.1777	4.3680	5.4124	4.5163
C3	2.3273	1.3498		2.6870	3.7727	3.6537	2.3605	1.4735	3.3516	2.1772	1.0814	3.2191	4.7980	4.6113
C4	3.4529	3.6195	2.6870		1.4968	2.3273	2.2827	1.3486	4.4393	4.6725	3.2081	1.0837	2.2836	3.3805
C5	3.6195	4.3314	3.7727	1.4968		1.3498	2.2711	2.3001	4.3680	5.4124	4.5163	2.2852	1.0829	2.1777
C6	2.6870	3.7727	3.6537	2.3273	1.3498		1.4735	2.3605	3.2191	4.7980	4.6113	3.3516	2.1772	1.0814
C7	1.3486	2.3001	2.3605	2.2827	2.2711	1.4735		1.4616	2.1928	3.3276	3.4070	3.3438	3.3289	2.2845
C8	2.2827	2.2711	1.4735	1.3486	2.3001	2.3605	1.4616		3.3438	3.3289	2.2845	2.1928	3.3276	3.4070
H9	1.0837	2.2852	3.3516	4.4393	4.3680	3.2191	2.1928	3.3438		2.7023	4.3669	5.4628	5.3577	3.4073
H10	2.2836	1.0829	2.1772	4.6725	5.4124	4.7980	3.3276	3.3289	2.7023		2.6450	5.3577	6.4940	5.4634
H11	3.3805	2.1777	1.0814	3.2081	4.5163	4.6113	3.4070	2.2845	4.3669	2.6450		3.4073	5.4634	5.6140
H12	4.4393	4.3680	3.2191	1.0837	2.2852	3.3516	3.3438	2.1928	5.4628	5.3577	3.4073		2.7023	4.3669
H13	4.6725	5.4124	4.7980	2.2836	1.0829	2.1772	3.3289	3.3276	5.3577	6.4940	5.4634	2.7023		2.6450
H14	3.2081	4.5163	4.6113	3.3805	2.1777	1.0814	2.2845	3.4070	3.4073	5.4634	5.6140	4.3669	2.6450

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	109.574	C1	C2	H10	123.764
C1	C7	C6	144.361	C1	C7	C8	108.575
C2	C1	C7	107.761	C2	C1	H9	123.849
C2	C3	C8	107.026	C2	C3	H11	126.858
C3	C2	H10	126.662	C3	C8	C4	144.361
C3	C8	C7	107.064	C4	C5	C6	109.574
C4	C5	H13	123.764	C4	C8	C7	108.575
C5	C4	C8	107.761	C5	C4	H12	123.849
C5	C6	C7	107.026	C5	C6	H14	126.858
C6	C5	H13	126.662	C6	C7	C8	107.064
C7	C1	H9	128.390	C7	C6	H14	126.115
C8	C3	H11	126.115	C8	C4	H12	128.390

All results from a given calculation for C₈H₆ (Pentalene)

using model chemistry: mPW1PW91/6-31G**

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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Number	Element	Mulliken
1	C	-0.155
2	C	-0.179
3	C	-0.087
4	C	-0.155
5	C	-0.179
6	C	-0.087
7	C	0.024
8	C	0.024
9	H	0.136
10	H	0.129
11	H	0.132
12	H	0.136
13	H	0.129
14	H	0.132

	x	y	z
x	17.249	1.130	0.000
y	1.130	11.833	0.000
z	0.000	0.000	4.106

<r²>	216.683
(<r²>)^1/2	14.720

All results from a given calculation for C8H6 (Pentalene)

using model chemistry: mPW1PW91/6-31G**

States and conformations

All results from a given calculation for C₈H₆ (Pentalene)