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	hartrees
Energy at 0K	-194.433733
Energy at 298.15K	-194.440793
HF Energy	-194.433733
Nuclear repulsion energy	162.388541

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3168	3148	7.47
2	A₁	3109	3090	11.19
3	A₁	2949	2931	38.40
4	A₁	1445	1437	0.02
5	A₁	1413	1404	9.53
6	A₁	1227	1219	1.24
7	A₁	1066	1060	3.93
8	A₁	1018	1011	0.00
9	A₁	902	896	4.80
10	A₁	784	780	0.23
11	A₂	2953	2935	0.00
12	A₂	1167	1160	0.00
13	A₂	942	936	0.00
14	A₂	574	571	0.00
15	A₂	108	108	0.00
16	B₁	2975	2957	35.14
17	B₁	1083	1077	3.08
18	B₁	892	887	6.95
19	B₁	772	767	1.85
20	B₁	568	564	62.72
21	B₁	410	407	9.65
22	B₂	3159	3139	8.35
23	B₂	2935	2917	32.55
24	B₂	1421	1412	0.68
25	B₂	1381	1372	3.46
26	B₂	1268	1260	4.24
27	B₂	1233	1225	4.11
28	B₂	1047	1040	1.72
29	B₂	897	891	20.26
30	B₂	701	697	0.03

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.274
C2	0.000	1.155	0.505
C3	0.000	-1.155	0.505
C4	0.000	0.775	-0.964
C5	0.000	-0.775	-0.964
H6	0.000	0.000	2.374
H7	0.000	2.229	0.720
H8	0.000	-2.229	0.720
H9	0.883	1.196	-1.489
H10	-0.883	1.196	-1.489
H11	0.883	-1.196	-1.489
H12	-0.883	-1.196	-1.489

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12
C1		1.3874	1.3874	2.3686	2.3686	1.0997	2.2969	2.2969	3.1378	3.1378	3.1378	3.1378
C2	1.3874		2.3092	1.5173	2.4250	2.1968	1.0956	3.3904	2.1811	2.1811	3.2066	3.2066
C3	1.3874	2.3092		2.4250	1.5173	2.1968	3.3904	1.0956	3.2066	3.2066	2.1811	2.1811
C4	2.3686	1.5173	2.4250		1.5496	3.4267	2.2248	3.4435	1.1106	1.1106	2.2228	2.2228
C5	2.3686	2.4250	1.5173	1.5496		3.4267	3.4435	2.2248	2.2228	2.2228	1.1106	1.1106
H6	1.0997	2.1968	2.1968	3.4267	3.4267		2.7757	2.7757	4.1391	4.1391	4.1391	4.1391
H7	2.2969	1.0956	3.3904	2.2248	3.4435	2.7757		4.4579	2.5932	2.5932	4.1701	4.1701
H8	2.2969	3.3904	1.0956	3.4435	2.2248	2.7757	4.4579		4.1701	4.1701	2.5932	2.5932
H9	3.1378	2.1811	3.2066	1.1106	2.2228	4.1391	2.5932	4.1701		1.7669	2.3924	2.9742
H10	3.1378	2.1811	3.2066	1.1106	2.2228	4.1391	2.5932	4.1701	1.7669		2.9742	2.3924
H11	3.1378	3.2066	2.1811	2.2228	1.1106	4.1391	4.1701	2.5932	2.3924	2.9742		1.7669
H12	3.1378	3.2066	2.1811	2.2228	1.1106	4.1391	4.1701	2.5932	2.9742	2.3924	1.7669

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	109.176	C1	C2	H7	135.025
C1	C3	C5	109.176	C1	C3	H8	135.025
C2	C1	C3	112.657	C2	C1	H6	123.672
C2	C4	C5	104.496	C2	C4	H9	111.252
C2	C4	H10	111.252	C3	C1	H6	123.672
C3	C5	C4	104.496	C3	C5	H11	111.252
C3	C5	H12	111.252	C4	C2	H7	115.799
C4	C5	H11	112.299	C4	C5	H12	112.299
C5	C3	H8	115.799	C5	C4	H9	112.299
C5	C4	H10	112.299	H9	C4	H10	105.401
H11	C5	H12	105.401

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

using model chemistry: PBEPBE/aug-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	0.867
2	C	0.282
3	C	0.282
4	C	0.645
5	C	0.645
6	H	-0.440
7	H	-0.549
8	H	-0.549
9	H	-0.296
10	H	-0.296
11	H	-0.296
12	H	-0.296

<r²>	100.962
(<r²>)^1/2	10.048

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

using model chemistry: PBEPBE/aug-cc-pVDZ

States and conformations

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