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	hartrees
Energy at 0K	-117.246105
Energy at 298.15K	-117.250392
HF Energy	-117.246105
Nuclear repulsion energy	64.314864

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3278	3151	39.53
2	A₁	3167	3044	1.49
3	A₁	3156	3034	22.51
4	A₁	1528	1469	6.82
5	A₁	1275	1226	0.04
6	A₁	1037	996	1.03
7	A₁	428	411	0.06
8	A₂	839	806	0.00
9	A₂	554	533	0.00
10	B₁	1029	989	19.32
11	B₁	870	836	165.91
12	B₁	535	514	22.74
13	B₂	3270	3143	8.35
14	B₂	3155	3033	13.06
15	B₂	1520	1461	3.59
16	B₂	1433	1377	10.07
17	B₂	1230	1182	0.59
18	B₂	945	909	1.16

Atom	y (Å)	z (Å)
C1	0.000	0.447
H2	0.000	1.539
C3	1.243	-0.198
C4	-1.243	-0.198
H5	2.174	0.363
H6	-2.174	0.363
H7	1.314	-1.285
H8	-1.314	-1.285

	C1	H2	C3	C4	H5	H6	H7	H8
C1		1.0919	1.4006	1.4006	2.1755	2.1755	2.1741	2.1741
H2	1.0919		2.1363	2.1363	2.4717	2.4717	3.1146	3.1146
C3	1.4006	2.1363		2.4861	1.0869	3.4627	1.0886	2.7785
C4	1.4006	2.1363	2.4861		3.4627	1.0869	2.7785	1.0886
H5	2.1755	2.4717	1.0869	3.4627		4.3478	1.8582	3.8577
H6	2.1755	2.4717	3.4627	1.0869	4.3478		3.8577	1.8582
H7	2.1741	3.1146	1.0886	2.7785	1.8582	3.8577		2.6287
H8	2.1741	3.1146	2.7785	1.0886	3.8577	1.8582	2.6287

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	121.474	C1	C3	H7	121.197
C1	C4	H6	121.474	C1	C4	H8	121.197
H2	C1	C3	117.442	H2	C1	C4	117.442
C3	C1	C4	125.117	H5	C3	H7	117.330
H6	C4	H8	117.330

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

using model chemistry: B3LYP/LANL2DZ

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	0.030
2	H	0.204
3	C	-0.531
4	C	-0.531
5	H	0.207
6	H	0.207
7	H	0.207
8	H	0.207

	x	y	z	Total
	0.000	0.000	0.075	0.075
CHELPG
AIM
ESP

<r²>	50.904
(<r²>)^1/2	7.135

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

using model chemistry: B3LYP/LANL2DZ

States and conformations

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