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	hartrees
Energy at 0K	-117.147494
Energy at 298.15K	-117.151765
HF Energy	-117.147494
Nuclear repulsion energy	65.151767

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3258	3258	11.55
2	A₁	3160	3160	2.00
3	A₁	3152	3152	11.26
4	A₁	1515	1515	3.28
5	A₁	1276	1276	1.47
6	A₁	1041	1041	0.03
7	A₁	423	423	0.09
8	A₂	798	798	0.00
9	A₂	556	556	0.00
10	B₁	1014	1014	21.35
11	B₁	824	824	75.62
12	B₁	530	530	18.19
13	B₂	3256	3256	3.42
14	B₂	3154	3154	6.43
15	B₂	1513	1513	1.02
16	B₂	1416	1416	6.85
17	B₂	1210	1210	0.26
18	B₂	930	930	0.02

Atom	y (Å)	z (Å)
C1	0.000	0.443
H2	0.000	1.530
C3	1.221	-0.196
C4	-1.221	-0.196
H5	2.149	0.359
H6	-2.149	0.359
H7	1.285	-1.278
H8	-1.285	-1.278

	C1	H2	C3	C4	H5	H6	H7	H8
C1		1.0871	1.3781	1.3781	2.1511	2.1511	2.1472	2.1472
H2	1.0871		2.1142	2.1142	2.4478	2.4478	3.0876	3.0876
C3	1.3781	2.1142		2.4423	1.0815	3.4160	1.0837	2.7293
C4	1.3781	2.1142	2.4423		3.4160	1.0815	2.7293	1.0837
H5	2.1511	2.4478	1.0815	3.4160		4.2990	1.8512	3.8042
H6	2.1511	2.4478	3.4160	1.0815	4.2990		3.8042	1.8512
H7	2.1472	3.0876	1.0837	2.7293	1.8512	3.8042		2.5692
H8	2.1472	3.0876	2.7293	1.0837	3.8042	1.8512	2.5692

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	121.522	C1	C3	H7	120.968
C1	C4	H6	121.522	C1	C4	H8	120.968
H2	C1	C3	117.611	H2	C1	C4	117.611
C3	C1	C4	124.778	H5	C3	H7	117.510
H6	C4	H8	117.510

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

using model chemistry: PBE1PBE/6-311+G(3df,2p)

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	0.328
2	H	0.091
3	C	-0.446
4	C	-0.446
5	H	0.124
6	H	0.124
7	H	0.112
8	H	0.112

	x	y	z	Total
	0.000	0.000	0.043	0.043
CHELPG
AIM
ESP

<r²>	50.019
(<r²>)^1/2	7.072

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

using model chemistry: PBE1PBE/6-311+G(3df,2p)

States and conformations

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