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	hartrees
Energy at 0K	-194.755022
Energy at 298.15K	-194.762279
HF Energy	-194.755022
Nuclear repulsion energy	163.680793

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3221	3116	7.34
2	A₁	3165	3062	10.92
3	A₁	3009	2911	41.27
4	A₁	1495	1447	2.31
5	A₁	1481	1433	4.65
6	A₁	1276	1235	0.62
7	A₁	1103	1067	3.86
8	A₁	1031	997	0.00
9	A₁	909	879	3.11
10	A₁	815	789	0.20
11	A₂	3004	2906	0.00
12	A₂	1229	1189	0.00
13	A₂	995	963	0.00
14	A₂	625	604	0.00
15	A₂	116	112	0.00
16	B₁	3026	2928	40.17
17	B₁	1141	1104	3.30
18	B₁	963	932	5.20
19	B₁	809	782	3.44
20	B₁	604	585	64.88
21	B₁	433	419	6.57
22	B₂	3212	3108	8.28
23	B₂	2996	2898	32.99
24	B₂	1470	1423	2.13
25	B₂	1426	1380	2.12
26	B₂	1316	1273	0.02
27	B₂	1303	1261	8.69
28	B₂	1081	1046	1.75
29	B₂	908	878	17.49
30	B₂	728	705	0.04

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.264
C2	0.000	1.144	0.505
C3	0.000	-1.144	0.505
C4	0.000	0.772	-0.961
C5	0.000	-0.772	-0.961
H6	0.000	0.000	2.347
H7	0.000	2.200	0.727
H8	0.000	-2.200	0.727
H9	0.873	1.186	-1.477
H10	-0.873	1.186	-1.477
H11	0.873	-1.186	-1.477
H12	-0.873	-1.186	-1.477

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12
C1		1.3731	1.3731	2.3557	2.3557	1.0829	2.2643	2.2643	3.1112	3.1112	3.1112	3.1112
C2	1.3731		2.2880	1.5124	2.4129	2.1687	1.0787	3.3510	2.1656	2.1656	3.1804	3.1804
C3	1.3731	2.2880		2.4129	1.5124	2.1687	3.3510	1.0787	3.1804	3.1804	2.1656	2.1656
C4	2.3557	1.5124	2.4129		1.5449	3.3974	2.2104	3.4180	1.0945	1.0945	2.2048	2.2048
C5	2.3557	2.4129	1.5124	1.5449		3.3974	3.4180	2.2104	2.2048	2.2048	1.0945	1.0945
H6	1.0829	2.1687	2.1687	3.3974	3.3974		2.7320	2.7320	4.0974	4.0974	4.0974	4.0974
H7	2.2643	1.0787	3.3510	2.2104	3.4180	2.7320		4.3992	2.5778	2.5778	4.1323	4.1323
H8	2.2643	3.3510	1.0787	3.4180	2.2104	2.7320	4.3992		4.1323	4.1323	2.5778	2.5778
H9	3.1112	2.1656	3.1804	1.0945	2.2048	4.0974	2.5778	4.1323		1.7455	2.3712	2.9443
H10	3.1112	2.1656	3.1804	1.0945	2.2048	4.0974	2.5778	4.1323	1.7455		2.9443	2.3712
H11	3.1112	3.1804	2.1656	2.2048	1.0945	4.0974	4.1323	2.5778	2.3712	2.9443		1.7455
H12	3.1112	3.1804	2.1656	2.2048	1.0945	4.0974	4.1323	2.5778	2.9443	2.3712	1.7455

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	109.357	C1	C2	H7	134.547
C1	C3	C5	109.357	C1	C3	H8	134.547
C2	C1	C3	112.845	C2	C1	H6	123.578
C2	C4	C5	104.221	C2	C4	H9	111.332
C2	C4	H10	111.332	C3	C1	H6	123.578
C3	C5	C4	104.221	C3	C5	H11	111.332
C3	C5	H12	111.332	C4	C2	H7	116.096
C4	C5	H11	112.174	C4	C5	H12	112.174
C5	C3	H8	116.096	C5	C4	H9	112.174
C5	C4	H10	112.174	H9	C4	H10	105.757
H11	C5	H12	105.757

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

using model chemistry: B3LYP/aug-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	-0.604
2	C	-0.504
3	C	-0.504
4	C	-0.154
5	C	-0.154
6	H	0.310
7	H	0.469
8	H	0.469
9	H	0.168
10	H	0.168
11	H	0.168
12	H	0.168

<r²>	99.667
(<r²>)^1/2	9.983

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

using model chemistry: B3LYP/aug-cc-pVTZ

States and conformations

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