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	hartrees
Energy at 0K	-194.702465
Energy at 298.15K	-194.709661
HF Energy	-194.702465
Nuclear repulsion energy	162.841237

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3229	3133	7.78
2	A₁	3173	3079	10.76
3	A₁	3015	2926	43.18
4	A₁	1483	1439	0.25
5	A₁	1470	1427	6.73
6	A₁	1270	1232	0.69
7	A₁	1095	1063	3.86
8	A₁	1032	1001	0.00
9	A₁	912	885	3.29
10	A₁	807	783	0.18
11	A₂	3016	2927	0.00
12	A₂	1213	1177	0.00
13	A₂	984	955	0.00
14	A₂	597	580	0.00
15	A₂	116	112	0.00
16	B₁	3038	2948	43.26
17	B₁	1123	1090	3.30
18	B₁	929	901	6.85
19	B₁	803	779	2.27
20	B₁	586	568	63.53
21	B₁	423	410	8.54
22	B₂	3220	3124	8.33
23	B₂	3001	2912	34.90
24	B₂	1455	1412	1.73
25	B₂	1418	1376	1.67
26	B₂	1305	1267	3.80
27	B₂	1284	1246	4.83
28	B₂	1072	1041	1.75
29	B₂	907	881	18.12
30	B₂	722	701	0.04

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.271
C2	0.000	1.150	0.506
C3	0.000	-1.150	0.506
C4	0.000	0.775	-0.965
C5	0.000	-0.775	-0.965
H6	0.000	0.000	2.363
H7	0.000	2.216	0.724
H8	0.000	-2.216	0.724
H9	0.879	1.191	-1.483
H10	-0.879	1.191	-1.483
H11	0.879	-1.191	-1.483
H12	-0.879	-1.191	-1.483

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12
C1		1.3815	1.3815	2.3662	2.3662	1.0920	2.2829	2.2829	3.1272	3.1272	3.1272	3.1272
C2	1.3815		2.3006	1.5179	2.4225	2.1845	1.0880	3.3736	2.1754	2.1754	3.1959	3.1959
C3	1.3815	2.3006		2.4225	1.5179	2.1845	3.3736	1.0880	3.1959	3.1959	2.1754	2.1754
C4	2.3662	1.5179	2.4225		1.5494	3.4168	2.2200	3.4346	1.1026	1.1026	2.2153	2.2153
C5	2.3662	2.4225	1.5179	1.5494		3.4168	3.4346	2.2200	2.2153	2.2153	1.1026	1.1026
H6	1.0920	2.1845	2.1845	3.4168	3.4168		2.7568	2.7568	4.1216	4.1216	4.1216	4.1216
H7	2.2829	1.0880	3.3736	2.2200	3.4346	2.7568		4.4326	2.5874	2.5874	4.1540	4.1540
H8	2.2829	3.3736	1.0880	3.4346	2.2200	2.7568	4.4326		4.1540	4.1540	2.5874	2.5874
H9	3.1272	2.1754	3.1959	1.1026	2.2153	4.1216	2.5874	4.1540		1.7586	2.3826	2.9613
H10	3.1272	2.1754	3.1959	1.1026	2.2153	4.1216	2.5874	4.1540	1.7586		2.9613	2.3826
H11	3.1272	3.1959	2.1754	2.2153	1.1026	4.1216	4.1540	2.5874	2.3826	2.9613		1.7586
H12	3.1272	3.1959	2.1754	2.2153	1.1026	4.1216	4.1540	2.5874	2.9613	2.3826	1.7586

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	109.304	C1	C2	H7	134.830
C1	C3	C5	109.304	C1	C3	H8	134.830
C2	C1	C3	112.739	C2	C1	H6	123.630
C2	C4	C5	104.327	C2	C4	H9	111.241
C2	C4	H10	111.241	C3	C1	H6	123.630
C3	C5	C4	104.327	C3	C5	H11	111.241
C3	C5	H12	111.241	C4	C2	H7	115.866
C4	C5	H11	112.200	C4	C5	H12	112.200
C5	C3	H8	115.866	C5	C4	H9	112.200
C5	C4	H10	112.200	H9	C4	H10	105.776
H11	C5	H12	105.776

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

using model chemistry: B3LYP/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	0.896
2	C	0.326
3	C	0.326
4	C	0.842
5	C	0.842
6	H	-0.504
7	H	-0.611
8	H	-0.611
9	H	-0.376
10	H	-0.376
11	H	-0.376
12	H	-0.376

<r²>	100.555
(<r²>)^1/2	10.028

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

using model chemistry: B3LYP/aug-cc-pVDZ

States and conformations

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