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	hartrees
Energy at 0K	-19.860862
Energy at 298.15K	-19.865148
HF Energy	-19.860862
Nuclear repulsion energy	35.449929

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3259	3156	61.34
2	A₁	3160	3060	2.77
3	A₁	3144	3044	23.94
4	A₁	1518	1470	4.60
5	A₁	1279	1239	0.05
6	A₁	1027	995	0.70
7	A₁	423	410	0.04
8	A₂	833	806	0.00
9	A₂	558	540	0.00
10	B₁	1043	1010	27.75
11	B₁	873	846	195.07
12	B₁	535	519	23.91
13	B₂	3249	3147	17.91
14	B₂	3146	3046	25.30
15	B₂	1516	1468	1.60
16	B₂	1418	1373	8.16
17	B₂	1227	1188	0.41
18	B₂	929	899	0.48

Atom	y (Å)	z (Å)
C1	0.000	0.462
H2	0.000	1.559
C3	1.252	-0.204
C4	-1.252	-0.204
H5	2.195	0.354
H6	-2.195	0.354
H7	1.310	-1.297
H8	-1.310	-1.297

	C1	H2	C3	C4	H5	H6	H7	H8
C1		1.0966	1.4181	1.4181	2.1973	2.1973	2.1941	2.1941
H2	1.0966		2.1621	2.1621	2.5039	2.5039	3.1427	3.1427
C3	1.4181	2.1621		2.5039	1.0951	3.4914	1.0951	2.7860
C4	1.4181	2.1621	2.5039		3.4914	1.0951	2.7860	1.0951
H5	2.1973	2.5039	1.0951	3.4914		4.3893	1.8728	3.8745
H6	2.1973	2.5039	3.4914	1.0951	4.3893		3.8745	1.8728
H7	2.1941	3.1427	1.0951	2.7860	1.8728	3.8745		2.6210
H8	2.1941	3.1427	2.7860	1.0951	3.8745	1.8728	2.6210

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	121.388	C1	C3	H7	121.083
C1	C4	H6	121.388	C1	C4	H8	121.083
H2	C1	C3	118.018	H2	C1	C4	118.018
C3	C1	C4	123.965	H5	C3	H7	117.529
H6	C4	H8	117.529

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

using model chemistry: B3LYP/CEP-31G

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	0.159
2	H	0.274
3	C	-0.613
4	C	-0.613
5	H	0.177
6	H	0.177
7	H	0.219
8	H	0.219

	x	y	z	Total
	0.000	0.000	0.093	0.093
CHELPG
AIM
ESP

<r²>	44.693
(<r²>)^1/2	6.685

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

using model chemistry: B3LYP/CEP-31G

States and conformations

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