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	hartrees
Energy at 0K	-117.310636
Energy at 298.15K	-117.314921
HF Energy	-117.310636
Nuclear repulsion energy	65.099376

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3236	3131	14.42
2	A₁	3144	3042	4.55
3	A₁	3132	3030	10.96
4	A₁	1522	1472	2.63
5	A₁	1274	1233	1.26
6	A₁	1039	1005	0.01
7	A₁	429	415	0.12
8	A₂	801	775	0.00
9	A₂	553	535	0.00
10	B₁	1017	984	20.35
11	B₁	827	800	73.80
12	B₁	532	515	17.53
13	B₂	3234	3129	4.34
14	B₂	3138	3036	6.82
15	B₂	1515	1466	1.66
16	B₂	1429	1382	4.68
17	B₂	1208	1169	0.77
18	B₂	939	909	0.00

Atom	y (Å)	z (Å)
C1	0.000	0.441
H2	0.000	1.527
C3	1.225	-0.195
C4	-1.225	-0.195
H5	2.150	0.362
H6	-2.150	0.362
H7	1.293	-1.275
H8	-1.293	-1.275

	C1	H2	C3	C4	H5	H6	H7	H8
C1		1.0855	1.3801	1.3801	2.1511	2.1511	2.1489	2.1489
H2	1.0855		2.1130	2.1130	2.4450	2.4450	3.0859	3.0859
C3	1.3801	2.1130		2.4492	1.0799	3.4200	1.0822	2.7394
C4	1.3801	2.1130	2.4492		3.4200	1.0799	2.7394	1.0822
H5	2.1511	2.4450	1.0799	3.4200		4.2993	1.8479	3.8120
H6	2.1511	2.4450	3.4200	1.0799	4.2993		3.8120	1.8479
H7	2.1489	3.0859	1.0822	2.7394	1.8479	3.8120		2.5857
H8	2.1489	3.0859	2.7394	1.0822	3.8120	1.8479	2.5857

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	121.477	C1	C3	H7	121.078
C1	C4	H6	121.477	C1	C4	H8	121.078
H2	C1	C3	117.462	H2	C1	C4	117.462
C3	C1	C4	125.076	H5	C3	H7	117.445
H6	C4	H8	117.445

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

using model chemistry: B3LYP/aug-cc-pVTZ

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	0.089
2	H	0.323
3	C	-0.780
4	C	-0.780
5	H	0.353
6	H	0.353
7	H	0.221
8	H	0.221

	x	y	z	Total
	0.000	0.000	0.051	0.051
CHELPG
AIM
ESP

<r²>	50.286
(<r²>)^1/2	7.091

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

using model chemistry: B3LYP/aug-cc-pVTZ

States and conformations

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