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	hartrees
Energy at 0K	-117.111862
Energy at 298.15K	-117.116020
HF Energy	-117.111862
Nuclear repulsion energy	64.601985

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3173	3140	25.81
2	A₁	3077	3045	6.56
3	A₁	3062	3031	18.28
4	A₁	1479	1463	2.95
5	A₁	1244	1231	1.25
6	A₁	1016	1006	0.14
7	A₁	415	411	0.01
8	A₂	742	734	0.00
9	A₂	530	524	0.00
10	B₁	973	963	23.95
11	B₁	767	759	81.16
12	B₁	512	507	20.29
13	B₂	3170	3137	7.38
14	B₂	3071	3039	11.88
15	B₂	1489	1474	0.86
16	B₂	1386	1372	7.22
17	B₂	1205	1193	0.35
18	B₂	912	903	0.08

Atom	y (Å)	z (Å)
C1	0.000	0.443
H2	0.000	1.540
C3	1.233	-0.196
C4	-1.233	-0.196
H5	2.168	0.366
H6	-2.168	0.366
H7	1.304	-1.287
H8	-1.304	-1.287

	C1	H2	C3	C4	H5	H6	H7	H8
C1		1.0977	1.3885	1.3885	2.1696	2.1696	2.1666	2.1666
H2	1.0977		2.1296	2.1296	2.4659	2.4659	3.1140	3.1140
C3	1.3885	2.1296		2.4657	1.0913	3.4472	1.0936	2.7619
C4	1.3885	2.1296	2.4657		3.4472	1.0913	2.7619	1.0936
H5	2.1696	2.4659	1.0913	3.4472		4.3365	1.8654	3.8461
H6	2.1696	2.4659	3.4472	1.0913	4.3365		3.8461	1.8654
H7	2.1666	3.1140	1.0936	2.7619	1.8654	3.8461		2.6087
H8	2.1666	3.1140	2.7619	1.0936	3.8461	1.8654	2.6087

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	121.615	C1	C3	H7	121.136
C1	C4	H6	121.615	C1	C4	H8	121.136
H2	C1	C3	117.388	H2	C1	C4	117.388
C3	C1	C4	125.224	H5	C3	H7	117.249
H6	C4	H8	117.249

All results from a given calculation for C₃H₅ (Allyl radical)

using model chemistry: PBEPBE/6-311G*

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	-0.170
2	H	0.187
3	C	-0.425
4	C	-0.425
5	H	0.211
6	H	0.211
7	H	0.205
8	H	0.205

	x	y	z	Total
	0.000	0.000	0.076	0.076
CHELPG
AIM
ESP

<r²>	50.661
(<r²>)^1/2	7.118

All results from a given calculation for C3H5 (Allyl radical)

using model chemistry: PBEPBE/6-311G*

States and conformations

All results from a given calculation for C₃H₅ (Allyl radical)