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	hartrees
Energy at 0K	-116.509191
Energy at 298.15K	-116.513544
HF Energy	-116.509191
Nuclear repulsion energy	65.094127

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3374	3066	21.20
2	A₁	3288	2987	2.71
3	A₁	3278	2978	14.03
4	A₁	1625	1477	2.68
5	A₁	1332	1210	0.67
6	A₁	1066	969	0.00
7	A₁	451	410	0.17
8	A₂	797	724	0.00
9	A₂	573	520	0.00
10	B₁	1036	941	25.22
11	B₁	819	744	79.00
12	B₁	548	498	16.48
13	B₂	3370	3062	7.14
14	B₂	3274	2975	14.84
15	B₂	1614	1466	0.53
16	B₂	1521	1382	3.78
17	B₂	1227	1115	0.11
18	B₂	997	906	0.00

Atom	y (Å)	z (Å)
C1	0.000	0.447
H2	0.000	1.523
C3	1.227	-0.198
C4	-1.227	-0.198
H5	2.146	0.354
H6	-2.146	0.354
H7	1.291	-1.270
H8	-1.291	-1.270

	C1	H2	C3	C4	H5	H6	H7	H8
C1		1.0764	1.3859	1.3859	2.1482	2.1482	2.1481	2.1481
H2	1.0764		2.1137	2.1137	2.4441	2.4441	3.0772	3.0772
C3	1.3859	2.1137		2.4536	1.0724	3.4179	1.0740	2.7364
C4	1.3859	2.1137	2.4536		3.4179	1.0724	2.7364	1.0740
H5	2.1482	2.4441	1.0724	3.4179		4.2924	1.8355	3.8014
H6	2.1482	2.4441	3.4179	1.0724	4.2924		3.8014	1.8355
H7	2.1481	3.0772	1.0740	2.7364	1.8355	3.8014		2.5816
H8	2.1481	3.0772	2.7364	1.0740	3.8014	1.8355	2.5816

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	121.298	C1	C3	H7	121.144
C1	C4	H6	121.298	C1	C4	H8	121.144
H2	C1	C3	117.728	H2	C1	C4	117.728
C3	C1	C4	124.543	H5	C3	H7	117.558
H6	C4	H8	117.558

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

using model chemistry: HF/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	0.319
2	H	0.104
3	C	-0.462
4	C	-0.462
5	H	0.131
6	H	0.131
7	H	0.119
8	H	0.119

	x	y	z	Total
	0.000	0.000	0.027	0.027
CHELPG
AIM
ESP

<r²>	50.216
(<r²>)^1/2	7.086

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

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

States and conformations

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