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	hartrees
Energy at 0K	-117.200013
Energy at 298.15K	-117.204199
HF Energy	-117.200013
Nuclear repulsion energy	64.529673

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3170	3153	20.95
2	A₁	3079	3062	6.05
3	A₁	3057	3040	15.57
4	A₁	1480	1472	1.55
5	A₁	1237	1230	1.12
6	A₁	1015	1010	0.01
7	A₁	412	410	0.10
8	A₂	758	754	0.00
9	A₂	537	534	0.00
10	B₁	995	990	11.16
11	B₁	781	776	54.07
12	B₁	523	520	10.07
13	B₂	3168	3150	5.60
14	B₂	3073	3056	7.60
15	B₂	1476	1468	0.38
16	B₂	1390	1382	3.37
17	B₂	1210	1203	0.25
18	B₂	911	906	0.00

Atom	y (Å)	z (Å)
C1	0.000	0.442
H2	0.000	1.538
C3	1.237	-0.196
C4	-1.237	-0.196
H5	2.171	0.366
H6	-2.171	0.366
H7	1.311	-1.285
H8	-1.311	-1.285

	C1	H2	C3	C4	H5	H6	H7	H8
C1		1.0962	1.3912	1.3912	2.1720	2.1720	2.1678	2.1678
H2	1.0962		2.1293	2.1293	2.4668	2.4668	3.1125	3.1125
C3	1.3912	2.1293		2.4733	1.0898	3.4533	1.0922	2.7705
C4	1.3912	2.1293	2.4733		3.4533	1.0898	2.7705	1.0922
H5	2.1720	2.4668	1.0898	3.4533		4.3413	1.8617	3.8529
H6	2.1720	2.4668	3.4533	1.0898	4.3413		3.8529	1.8617
H7	2.1678	3.1125	1.0922	2.7705	1.8617	3.8529		2.6211
H8	2.1678	3.1125	2.7705	1.0922	3.8529	1.8617	2.6211

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	121.730	C1	C3	H7	121.138
C1	C4	H6	121.730	C1	C4	H8	121.138
H2	C1	C3	117.259	H2	C1	C4	117.259
C3	C1	C4	125.481	H5	C3	H7	117.132
H6	C4	H8	117.132

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

using model chemistry: BLYP/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	0.101
2	H	0.064
3	C	-0.276
4	C	-0.276
5	H	0.099
6	H	0.099
7	H	0.094
8	H	0.094

	x	y	z	Total
	0.000	0.000	0.078	0.078
CHELPG
AIM
ESP

<r²>	50.613
(<r²>)^1/2	7.114

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

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

States and conformations

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