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	hartrees
Energy at 0K	-116.619932
Energy at 298.15K	-116.624245
HF Energy	-116.619932
Nuclear repulsion energy	64.862337

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3258	3143	18.93
2	A₁	3164	3053	4.25
3	A₁	3151	3040	10.65
4	A₁	1560	1505	2.82
5	A₁	1299	1253	0.29
6	A₁	1056	1019	0.32
7	A₁	446	431	0.01
8	A₂	797	769	0.00
9	A₂	558	538	0.00
10	B₁	1027	991	19.24
11	B₁	825	796	99.86
12	B₁	540	521	16.79
13	B₂	3253	3139	5.26
14	B₂	3158	3047	7.52
15	B₂	1536	1482	1.43
16	B₂	1473	1421	5.97
17	B₂	1232	1189	0.03
18	B₂	975	941	0.24

Atom	y (Å)	z (Å)
C1	0.000	0.445
H2	0.000	1.533
C3	1.229	-0.197
C4	-1.229	-0.197
H5	2.159	0.359
H6	-2.159	0.359
H7	1.295	-1.280
H8	-1.295	-1.280

	C1	H2	C3	C4	H5	H6	H7	H8
C1		1.0886	1.3858	1.3858	2.1602	2.1602	2.1565	2.1565
H2	1.0886		2.1216	2.1216	2.4570	2.4570	3.0968	3.0968
C3	1.3858	2.1216		2.4572	1.0834	3.4324	1.0854	2.7461
C4	1.3858	2.1216	2.4572		3.4324	1.0834	2.7461	1.0854
H5	2.1602	2.4570	1.0834	3.4324		4.3170	1.8529	3.8227
H6	2.1602	2.4570	3.4324	1.0834	4.3170		3.8227	1.8529
H7	2.1565	3.0968	1.0854	2.7461	1.8529	3.8227		2.5896
H8	2.1565	3.0968	2.7461	1.0854	3.8227	1.8529	2.5896

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	121.571	C1	C3	H7	121.056
C1	C4	H6	121.571	C1	C4	H8	121.056
H2	C1	C3	117.558	H2	C1	C4	117.558
C3	C1	C4	124.885	H5	C3	H7	117.372
H6	C4	H8	117.372

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

using model chemistry: B3LYP/3-21G

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	-0.210
2	H	0.189
3	C	-0.363
4	C	-0.363
5	H	0.188
6	H	0.188
7	H	0.185
8	H	0.185

	x	y	z	Total
	0.000	0.000	0.053	0.053
CHELPG
AIM
ESP

<r²>	50.146
(<r²>)^1/2	7.081

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

using model chemistry: B3LYP/3-21G

States and conformations

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