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	hartrees
Energy at 0K	-117.158253
Energy at 298.15K	-117.162526
HF Energy	-117.158253
Nuclear repulsion energy	65.162041

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3257	3257	12.01
2	A₁	3159	3159	2.19
3	A₁	3151	3151	11.57
4	A₁	1515	1515	3.28
5	A₁	1276	1276	1.46
6	A₁	1041	1041	0.03
7	A₁	424	424	0.09
8	A₂	799	799	0.00
9	A₂	556	556	0.00
10	B₁	1014	1014	21.31
11	B₁	825	825	75.29
12	B₁	530	530	18.14
13	B₂	3255	3255	3.61
14	B₂	3153	3153	6.77
15	B₂	1513	1513	1.00
16	B₂	1418	1418	6.77
17	B₂	1210	1210	0.23
18	B₂	931	931	0.02

Atom	y (Å)	z (Å)
C1	0.000	0.443
H2	0.000	1.530
C3	1.221	-0.196
C4	-1.221	-0.196
H5	2.149	0.359
H6	-2.149	0.359
H7	1.284	-1.277
H8	-1.284	-1.277

	C1	H2	C3	C4	H5	H6	H7	H8
C1		1.0868	1.3780	1.3780	2.1509	2.1509	2.1468	2.1468
H2	1.0868		2.1138	2.1138	2.4476	2.4476	3.0869	3.0869
C3	1.3780	2.1138		2.4421	1.0812	3.4156	1.0834	2.7289
C4	1.3780	2.1138	2.4421		3.4156	1.0812	2.7289	1.0834
H5	2.1509	2.4476	1.0812	3.4156		4.2985	1.8505	3.8034
H6	2.1509	2.4476	3.4156	1.0812	4.2985		3.8034	1.8505
H7	2.1468	3.0869	1.0834	2.7289	1.8505	3.8034		2.5688
H8	2.1468	3.0869	2.7289	1.0834	3.8034	1.8505	2.5688

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	121.541	C1	C3	H7	120.962
C1	C4	H6	121.541	C1	C4	H8	120.962
H2	C1	C3	117.611	H2	C1	C4	117.611
C3	C1	C4	124.779	H5	C3	H7	117.497
H6	C4	H8	117.497

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

using model chemistry: HSEh1PBE/6-311+G(3df,2p)

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	0.337
2	H	0.097
3	C	-0.466
4	C	-0.466
5	H	0.130
6	H	0.130
7	H	0.119
8	H	0.119

	x	y	z	Total
	0.000	0.000	0.043	0.043
CHELPG
AIM
ESP

<r²>	50.015
(<r²>)^1/2	7.072

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

using model chemistry: HSEh1PBE/6-311+G(3df,2p)

States and conformations

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