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	hartrees
Energy at 0K	-117.096664
Energy at 298.15K	-117.100833
HF Energy	-117.096664
Nuclear repulsion energy	64.602935

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3191	3158	15.03
2	A₁	3093	3061	4.38
3	A₁	3076	3045	13.32
4	A₁	1469	1454	2.10
5	A₁	1237	1225	1.29
6	A₁	1015	1005	0.01
7	A₁	406	402	0.05
8	A₂	756	748	0.00
9	A₂	535	530	0.00
10	B₁	987	977	13.07
11	B₁	779	771	57.87
12	B₁	518	513	11.66
13	B₂	3189	3156	3.87
14	B₂	3087	3055	5.77
15	B₂	1476	1461	0.18
16	B₂	1376	1361	5.16
17	B₂	1210	1198	0.12
18	B₂	900	891	0.04

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	2.169	0.364
H6	-2.169	0.364
H7	1.302	-1.287
H8	-1.302	-1.287

	C1	H2	C3	C4	H5	H6	H7	H8
C1		1.0974	1.3886	1.3886	2.1707	2.1707	2.1651	2.1651
H2	1.0974		2.1294	2.1294	2.4674	2.4674	3.1127	3.1127
C3	1.3886	2.1294		2.4660	1.0911	3.4481	1.0935	2.7597
C4	1.3886	2.1294	2.4660		3.4481	1.0911	2.7597	1.0935
H5	2.1707	2.4674	1.0911	3.4481		4.3385	1.8656	3.8439
H6	2.1707	2.4674	3.4481	1.0911	4.3385		3.8439	1.8656
H7	2.1651	3.1127	1.0935	2.7597	1.8656	3.8439		2.6035
H8	2.1651	3.1127	2.7597	1.0935	3.8439	1.8656	2.6035

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	121.719	C1	C3	H7	120.988
C1	C4	H6	121.719	C1	C4	H8	120.988
H2	C1	C3	117.384	H2	C1	C4	117.384
C3	C1	C4	125.232	H5	C3	H7	117.293
H6	C4	H8	117.293

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

using model chemistry: PBEPBE/6-31G(2df,p)

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	0.053
2	H	0.096
3	C	-0.322
4	C	-0.322
5	H	0.127
6	H	0.127
7	H	0.121
8	H	0.121

	x	y	z	Total
	0.000	0.000	0.069	0.069
CHELPG
AIM
ESP

<r²>	50.377
(<r²>)^1/2	7.098

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

using model chemistry: PBEPBE/6-31G(2df,p)

States and conformations

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