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	hartrees
Energy at 0K	-117.129926
Energy at 298.15K	-117.134114
HF Energy	-117.129926
Nuclear repulsion energy	64.746565

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3171	3145	13.67
2	A₁	3075	3050	5.44
3	A₁	3060	3035	10.57
4	A₁	1468	1456	2.84
5	A₁	1238	1228	1.59
6	A₁	1012	1004	0.02
7	A₁	412	408	0.07
8	A₂	771	765	0.00
9	A₂	533	528	0.00
10	B₁	981	973	21.12
11	B₁	796	790	70.76
12	B₁	512	508	18.51
13	B₂	3168	3142	4.04
14	B₂	3070	3044	6.37
15	B₂	1477	1465	1.73
16	B₂	1378	1366	5.08
17	B₂	1200	1190	0.96
18	B₂	904	897	0.01

Atom	y (Å)	z (Å)
C1	0.000	0.443
H2	0.000	1.538
C3	1.230	-0.196
C4	-1.230	-0.196
H5	2.163	0.364
H6	-2.163	0.364
H7	1.297	-1.285
H8	-1.297	-1.285

	C1	H2	C3	C4	H5	H6	H7	H8
C1		1.0950	1.3859	1.3859	2.1645	2.1645	2.1610	2.1610
H2	1.0950		2.1259	2.1259	2.4611	2.4611	3.1070	3.1070
C3	1.3859	2.1259		2.4592	1.0887	3.4386	1.0911	2.7516
C4	1.3859	2.1259	2.4592		3.4386	1.0887	2.7516	1.0911
H5	2.1645	2.4611	1.0887	3.4386		4.3262	1.8627	3.8333
H6	2.1645	2.4611	3.4386	1.0887	4.3262		3.8333	1.8627
H7	2.1610	3.1070	1.0911	2.7516	1.8627	3.8333		2.5945
H8	2.1610	3.1070	2.7516	1.0911	3.8333	1.8627	2.5945

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	121.561	C1	C3	H7	121.025
C1	C4	H6	121.561	C1	C4	H8	121.025
H2	C1	C3	117.470	H2	C1	C4	117.470
C3	C1	C4	125.061	H5	C3	H7	117.414
H6	C4	H8	117.414

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

using model chemistry: PBEPBE/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	0.311
2	H	0.091
3	C	-0.439
4	C	-0.439
5	H	0.125
6	H	0.125
7	H	0.113
8	H	0.113

	x	y	z	Total
	0.000	0.000	0.053	0.053
CHELPG
AIM
ESP

<r²>	50.672
(<r²>)^1/2	7.118

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

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

States and conformations

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