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	hartrees
Energy at 0K	-194.421867
Energy at 298.15K	-194.428947
HF Energy	-194.421867
Nuclear repulsion energy	162.364396

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3168	3150	6.88
2	A₁	3111	3093	12.06
3	A₁	2944	2927	32.61
4	A₁	1451	1442	0.12
5	A₁	1400	1392	8.18
6	A₁	1233	1225	0.64
7	A₁	1064	1058	3.78
8	A₁	1023	1017	0.05
9	A₁	905	900	5.31
10	A₁	787	783	0.32
11	A₂	2949	2932	0.00
12	A₂	1165	1158	0.00
13	A₂	938	932	0.00
14	A₂	590	587	0.00
15	A₂	110	110	0.00
16	B₁	2969	2951	37.54
17	B₁	1088	1081	1.77
18	B₁	917	912	3.64
19	B₁	767	762	1.04
20	B₁	585	581	45.65
21	B₁	412	409	8.30
22	B₂	3158	3140	7.86
23	B₂	2929	2912	35.43
24	B₂	1424	1416	0.01
25	B₂	1369	1361	3.24
26	B₂	1271	1263	4.57
27	B₂	1236	1229	1.93
28	B₂	1041	1035	1.54
29	B₂	904	898	17.26
30	B₂	702	698	0.22

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.274
C2	0.000	1.154	0.505
C3	0.000	-1.154	0.505
C4	0.000	0.774	-0.963
C5	0.000	-0.774	-0.963
H6	0.000	0.000	2.376
H7	0.000	2.230	0.720
H8	0.000	-2.230	0.720
H9	0.884	1.198	-1.491
H10	-0.884	1.198	-1.491
H11	0.884	-1.198	-1.491
H12	-0.884	-1.198	-1.491

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12
C1		1.3873	1.3873	2.3673	2.3673	1.1013	2.2981	2.2981	3.1410	3.1410	3.1410	3.1410
C2	1.3873		2.3086	1.5162	2.4235	2.1982	1.0972	3.3914	2.1837	2.1837	3.2094	3.2094
C3	1.3873	2.3086		2.4235	1.5162	2.1982	3.3914	1.0972	3.2094	3.2094	2.1837	2.1837
C4	2.3673	1.5162	2.4235		1.5483	3.4271	2.2252	3.4435	1.1141	1.1141	2.2252	2.2252
C5	2.3673	2.4235	1.5162	1.5483		3.4271	3.4435	2.2252	2.2252	2.2252	1.1141	1.1141
H6	1.1013	2.1982	2.1982	3.4271	3.4271		2.7777	2.7777	4.1437	4.1437	4.1437	4.1437
H7	2.2981	1.0972	3.3914	2.2252	3.4435	2.7777		4.4605	2.5954	2.5954	4.1742	4.1742
H8	2.2981	3.3914	1.0972	3.4435	2.2252	2.7777	4.4605		4.1742	4.1742	2.5954	2.5954
H9	3.1410	2.1837	3.2094	1.1141	2.2252	4.1437	2.5954	4.1742		1.7689	2.3963	2.9785
H10	3.1410	2.1837	3.2094	1.1141	2.2252	4.1437	2.5954	4.1742	1.7689		2.9785	2.3963
H11	3.1410	3.2094	2.1837	2.2252	1.1141	4.1437	4.1742	2.5954	2.3963	2.9785		1.7689
H12	3.1410	3.2094	2.1837	2.2252	1.1141	4.1437	4.1742	2.5954	2.9785	2.3963	1.7689

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	109.165	C1	C2	H7	135.018
C1	C3	C5	109.165	C1	C3	H8	135.018
C2	C1	C3	112.628	C2	C1	H6	123.686
C2	C4	C5	104.521	C2	C4	H9	111.324
C2	C4	H10	111.324	C3	C1	H6	123.686
C3	C5	C4	104.521	C3	C5	H11	111.324
C3	C5	H12	111.324	C4	C2	H7	115.817
C4	C5	H11	112.369	C4	C5	H12	112.369
C5	C3	H8	115.817	C5	C4	H9	112.369
C5	C4	H10	112.369	H9	C4	H10	105.104
H11	C5	H12	105.104

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

using model chemistry: PBEPBE/cc-pVDZ

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	0.078
2	C	-0.059
3	C	-0.059
4	C	-0.025
5	C	-0.025
6	H	-0.022
7	H	-0.017
8	H	-0.017
9	H	0.037
10	H	0.037
11	H	0.037
12	H	0.037

<r²>	100.610
(<r²>)^1/2	10.030

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

using model chemistry: PBEPBE/cc-pVDZ

States and conformations

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