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	hartrees
Energy at 0K	-194.749076
Energy at 298.15K	-194.756316
HF Energy	-194.749076
Nuclear repulsion energy	163.513012

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3228	3116	7.20
2	A₁	3171	3061	11.09
3	A₁	3014	2910	39.90
4	A₁	1498	1446	3.57
5	A₁	1483	1432	3.11
6	A₁	1280	1235	0.60
7	A₁	1106	1068	4.18
8	A₁	1031	996	0.01
9	A₁	908	877	3.65
10	A₁	816	787	0.17
11	A₂	3012	2908	0.00
12	A₂	1228	1185	0.00
13	A₂	996	962	0.00
14	A₂	617	595	0.00
15	A₂	114	110	0.00
16	B₁	3034	2929	44.39
17	B₁	1144	1104	3.59
18	B₁	959	926	5.45
19	B₁	809	781	2.71
20	B₁	601	580	68.48
21	B₁	431	416	8.19
22	B₂	3219	3107	7.84
23	B₂	3001	2898	35.42
24	B₂	1473	1422	1.43
25	B₂	1427	1378	3.42
26	B₂	1317	1272	0.00
27	B₂	1305	1260	9.85
28	B₂	1086	1049	1.72
29	B₂	909	878	17.49
30	B₂	729	704	0.04

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.265
C2	0.000	1.145	0.505
C3	0.000	-1.145	0.505
C4	0.000	0.773	-0.962
C5	0.000	-0.773	-0.962
H6	0.000	0.000	2.349
H7	0.000	2.202	0.727
H8	0.000	-2.202	0.727
H9	0.874	1.187	-1.478
H10	-0.874	1.187	-1.478
H11	0.874	-1.187	-1.478
H12	-0.874	-1.187	-1.478

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12
C1		1.3741	1.3741	2.3578	2.3578	1.0843	2.2668	2.2668	3.1139	3.1139	3.1139	3.1139
C2	1.3741		2.2902	1.5140	2.4156	2.1706	1.0800	3.3545	2.1679	2.1679	3.1835	3.1835
C3	1.3741	2.2902		2.4156	1.5140	2.1706	3.3545	1.0800	3.1835	3.1835	2.1679	2.1679
C4	2.3578	1.5140	2.4156		1.5469	3.4008	2.2126	3.4218	1.0958	1.0958	2.2073	2.2073
C5	2.3578	2.4156	1.5140	1.5469		3.4008	3.4218	2.2126	2.2073	2.2073	1.0958	1.0958
H6	1.0843	2.1706	2.1706	3.4008	3.4008		2.7350	2.7350	4.1013	4.1013	4.1013	4.1013
H7	2.2668	1.0800	3.3545	2.2126	3.4218	2.7350		4.4041	2.5804	2.5804	4.1365	4.1365
H8	2.2668	3.3545	1.0800	3.4218	2.2126	2.7350	4.4041		4.1365	4.1365	2.5804	2.5804
H9	3.1139	2.1679	3.1835	1.0958	2.2073	4.1013	2.5804	4.1365		1.7485	2.3733	2.9478
H10	3.1139	2.1679	3.1835	1.0958	2.2073	4.1013	2.5804	4.1365	1.7485		2.9478	2.3733
H11	3.1139	3.1835	2.1679	2.2073	1.0958	4.1013	4.1365	2.5804	2.3733	2.9478		1.7485
H12	3.1139	3.1835	2.1679	2.2073	1.0958	4.1013	4.1365	2.5804	2.9478	2.3733	1.7485

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	109.351	C1	C2	H7	134.585
C1	C3	C5	109.351	C1	C3	H8	134.585
C2	C1	C3	112.882	C2	C1	H6	123.559
C2	C4	C5	104.208	C2	C4	H9	111.320
C2	C4	H10	111.320	C3	C1	H6	123.559
C3	C5	C4	104.208	C3	C5	H11	111.320
C3	C5	H12	111.320	C4	C2	H7	116.064
C4	C5	H11	112.151	C4	C5	H12	112.151
C5	C3	H8	116.064	C5	C4	H9	112.151
C5	C4	H10	112.151	H9	C4	H10	105.837
H11	C5	H12	105.837

All results from a given calculation for C₅H₇ (cyclopentenyl radical)

using model chemistry: B3LYP/TZVP

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	-0.165
2	C	-0.115
3	C	-0.115
4	C	-0.248
5	C	-0.248
6	H	0.118
7	H	0.138
8	H	0.138
9	H	0.124
10	H	0.124
11	H	0.124
12	H	0.124

<r²>	99.777
(<r²>)^1/2	9.989

All results from a given calculation for C5H7 (cyclopentenyl radical)

using model chemistry: B3LYP/TZVP

States and conformations

All results from a given calculation for C₅H₇ (cyclopentenyl radical)