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	hartrees
Energy at 0K	-116.483019
Energy at 298.15K	-116.487349
HF Energy	-116.483019
Nuclear repulsion energy	65.001035

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3388	3068	24.60
2	A₁	3300	2989	3.00
3	A₁	3289	2978	16.82
4	A₁	1626	1473	1.98
5	A₁	1327	1202	0.53
6	A₁	1067	967	0.00
7	A₁	448	406	0.19
8	A₂	782	708	0.00
9	A₂	573	518	0.00
10	B₁	1034	937	17.19
11	B₁	800	724	66.02
12	B₁	548	496	10.42
13	B₂	3384	3064	7.75
14	B₂	3286	2976	15.68
15	B₂	1614	1461	0.07
16	B₂	1519	1376	2.76
17	B₂	1237	1120	0.29
18	B₂	992	899	0.00

Atom	y (Å)	z (Å)
C1	0.000	0.447
H2	0.000	1.525
C3	1.229	-0.198
C4	-1.229	-0.198
H5	2.150	0.354
H6	-2.150	0.354
H7	1.294	-1.272
H8	-1.294	-1.272

	C1	H2	C3	C4	H5	H6	H7	H8
C1		1.0784	1.3874	1.3874	2.1524	2.1524	2.1513	2.1513
H2	1.0784		2.1160	2.1160	2.4485	2.4485	3.0817	3.0817
C3	1.3874	2.1160		2.4575	1.0742	3.4239	1.0760	2.7422
C4	1.3874	2.1160	2.4575		3.4239	1.0742	2.7422	1.0760
H5	2.1524	2.4485	1.0742	3.4239		4.3007	1.8374	3.8092
H6	2.1524	2.4485	3.4239	1.0742	4.3007		3.8092	1.8374
H7	2.1513	3.0817	1.0760	2.7422	1.8374	3.8092		2.5888
H8	2.1513	3.0817	2.7422	1.0760	3.8092	1.8374	2.5888

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	121.414	C1	C3	H7	121.172
C1	C4	H6	121.414	C1	C4	H8	121.172
H2	C1	C3	117.673	H2	C1	C4	117.673
C3	C1	C4	124.654	H5	C3	H7	117.414
H6	C4	H8	117.414

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

using model chemistry: HF/6-31G(2df,p)

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	-0.051
2	H	0.136
3	C	-0.338
4	C	-0.338
5	H	0.150
6	H	0.150
7	H	0.145
8	H	0.145

	x	y	z	Total
	0.000	0.000	0.043	0.043
CHELPG
AIM
ESP

<r²>	50.037
(<r²>)^1/2	7.074

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

using model chemistry: HF/6-31G(2df,p)

States and conformations

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