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	hartrees
Energy at 0K	-117.152050
Energy at 298.15K	-117.156326
HF Energy	-117.019193
Nuclear repulsion energy	64.996246

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3269	3269	18.69
2	A₁	3170	3170	0.74
3	A₁	3163	3163	17.53
4	A₁	1533	1533	2.95
5	A₁	1284	1284	0.92
6	A₁	1047	1047	0.05
7	A₁	431	431	0.08
8	A₂	782	782	0.00
9	A₂	561	561	0.00
10	B₁	1020	1020	24.42
11	B₁	803	803	77.04
12	B₁	536	536	16.01
13	B₂	3266	3266	5.23
14	B₂	3162	3162	8.37
15	B₂	1515	1515	0.92
16	B₂	1428	1428	6.40
17	B₂	1187	1187	0.08
18	B₂	941	941	0.04

Atom	y (Å)	z (Å)
C1	0.000	0.445
H2	0.000	1.532
C3	1.225	-0.197
C4	-1.225	-0.197
H5	2.153	0.358
H6	-2.153	0.358
H7	1.286	-1.279
H8	-1.286	-1.279

	C1	H2	C3	C4	H5	H6	H7	H8
C1		1.0869	1.3832	1.3832	2.1552	2.1552	2.1508	2.1508
H2	1.0869		2.1189	2.1189	2.4525	2.4525	3.0910	3.0910
C3	1.3832	2.1189		2.4506	1.0815	3.4240	1.0836	2.7348
C4	1.3832	2.1189	2.4506		3.4240	1.0815	2.7348	1.0836
H5	2.1552	2.4525	1.0815	3.4240		4.3069	1.8524	3.8095
H6	2.1552	2.4525	3.4240	1.0815	4.3069		3.8095	1.8524
H7	2.1508	3.0910	1.0836	2.7348	1.8524	3.8095		2.5729
H8	2.1508	3.0910	2.7348	1.0836	3.8095	1.8524	2.5729

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	121.473	C1	C3	H7	120.878
C1	C4	H6	121.473	C1	C4	H8	120.878
H2	C1	C3	117.644	H2	C1	C4	117.644
C3	C1	C4	124.712	H5	C3	H7	117.648
H6	C4	H8	117.648

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

using model chemistry: B2PLYP/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	-0.152
2	H	0.099
3	C	-0.196
4	C	-0.196
5	H	0.114
6	H	0.114
7	H	0.108
8	H	0.108

<r²>	50.152
(<r²>)^1/2	7.082

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

using model chemistry: B2PLYP/6-311G**

States and conformations

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