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	hartrees
Energy at 0K	-194.654053
Energy at 298.15K	-194.661313
HF Energy	-194.654053
Nuclear repulsion energy	163.806822

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3262	3115	7.48
2	A₁	3205	3060	11.40
3	A₁	3045	2907	35.47
4	A₁	1504	1436	0.12
5	A₁	1487	1420	4.21
6	A₁	1293	1234	0.37
7	A₁	1113	1062	3.33
8	A₁	1054	1006	0.00
9	A₁	933	891	3.10
10	A₁	814	777	0.30
11	A₂	3056	2917	0.00
12	A₂	1232	1176	0.00
13	A₂	991	946	0.00
14	A₂	618	590	0.00
15	A₂	124	118	0.00
16	B₁	3076	2937	39.92
17	B₁	1142	1091	2.27
18	B₁	962	918	3.75
19	B₁	809	773	1.66
20	B₁	611	583	46.36
21	B₁	427	407	6.92
22	B₂	3252	3105	8.24
23	B₂	3032	2895	34.48
24	B₂	1470	1403	0.35
25	B₂	1432	1367	3.71
26	B₂	1325	1265	4.53
27	B₂	1303	1244	1.90
28	B₂	1090	1040	0.92
29	B₂	929	887	13.83
30	B₂	725	692	0.32

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.264
C2	0.000	1.143	0.503
C3	0.000	-1.143	0.503
C4	0.000	0.770	-0.959
C5	0.000	-0.770	-0.959
H6	0.000	0.000	2.349
H7	0.000	2.201	0.724
H8	0.000	-2.201	0.724
H9	0.874	1.185	-1.477
H10	-0.874	1.185	-1.477
H11	0.874	-1.185	-1.477
H12	-0.874	-1.185	-1.477

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12
C1		1.3734	1.3734	2.3527	2.3527	1.0850	2.2663	2.2663	3.1113	3.1113	3.1113	3.1113
C2	1.3734		2.2860	1.5086	2.4076	2.1716	1.0807	3.3512	2.1643	2.1643	3.1783	3.1783
C3	1.3734	2.2860		2.4076	1.5086	2.1716	3.3512	1.0807	3.1783	3.1783	2.1643	2.1643
C4	2.3527	1.5086	2.4076		1.5400	3.3966	2.2087	3.4143	1.0971	1.0971	2.2030	2.2030
C5	2.3527	2.4076	1.5086	1.5400		3.3966	3.4143	2.2087	2.2030	2.2030	1.0971	1.0971
H6	1.0850	2.1716	2.1716	3.3966	3.3966		2.7361	2.7361	4.0995	4.0995	4.0995	4.0995
H7	2.2663	1.0807	3.3512	2.2087	3.4143	2.7361		4.4018	2.5764	2.5764	4.1314	4.1314
H8	2.2663	3.3512	1.0807	3.4143	2.2087	2.7361	4.4018		4.1314	4.1314	2.5764	2.5764
H9	3.1113	2.1643	3.1783	1.0971	2.2030	4.0995	2.5764	4.1314		1.7472	2.3697	2.9442
H10	3.1113	2.1643	3.1783	1.0971	2.2030	4.0995	2.5764	4.1314	1.7472		2.9442	2.3697
H11	3.1113	3.1783	2.1643	2.2030	1.0971	4.0995	4.1314	2.5764	2.3697	2.9442		1.7472
H12	3.1113	3.1783	2.1643	2.2030	1.0971	4.0995	4.1314	2.5764	2.9442	2.3697	1.7472

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	109.353	C1	C2	H7	134.540
C1	C3	C5	109.353	C1	C3	H8	134.540
C2	C1	C3	112.664	C2	C1	H6	123.668
C2	C4	C5	104.315	C2	C4	H9	111.344
C2	C4	H10	111.344	C3	C1	H6	123.668
C3	C5	C4	104.315	C3	C5	H11	111.344
C3	C5	H12	111.344	C4	C2	H7	116.107
C4	C5	H11	112.219	C4	C5	H12	112.219
C5	C3	H8	116.107	C5	C4	H9	112.219
C5	C4	H10	112.219	H9	C4	H10	105.558
H11	C5	H12	105.558

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

using model chemistry: mPW1PW91/6-31G(2df,p)

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	-0.098
2	C	-0.126
3	C	-0.126
4	C	-0.287
5	C	-0.287
6	H	0.120
7	H	0.131
8	H	0.131
9	H	0.136
10	H	0.136
11	H	0.136
12	H	0.136

<r²>	98.749
(<r²>)^1/2	9.937

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

using model chemistry: mPW1PW91/6-31G(2df,p)

States and conformations

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