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	hartrees
Energy at 0K	-117.103176
Energy at 298.15K	-117.107440
HF Energy	-116.986238
Nuclear repulsion energy	64.926619

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3300	3132	19.88
2	A₁	3205	3042	2.96
3	A₁	3190	3028	16.60
4	A₁	1564	1484	1.91
5	A₁	1303	1236	0.69
6	A₁	1060	1006	0.04
7	A₁	431	409	0.06
8	A₂	779	739	0.00
9	A₂	565	536	0.00
10	B₁	1027	975	17.42
11	B₁	800	759	76.92
12	B₁	542	514	12.50
13	B₂	3297	3130	6.08
14	B₂	3198	3036	8.88
15	B₂	1543	1465	0.27
16	B₂	1450	1376	4.71
17	B₂	1209	1148	0.00
18	B₂	954	905	0.04

Atom	y (Å)	z (Å)
C1	0.000	0.445
H2	0.000	1.533
C3	1.227	-0.197
C4	-1.227	-0.197
H5	2.157	0.357
H6	-2.157	0.357
H7	1.292	-1.279
H8	-1.292	-1.279

	C1	H2	C3	C4	H5	H6	H7	H8
C1		1.0882	1.3843	1.3843	2.1592	2.1592	2.1544	2.1544
H2	1.0882		2.1206	2.1206	2.4575	2.4575	3.0949	3.0949
C3	1.3843	2.1206		2.4533	1.0827	3.4289	1.0848	2.7411
C4	1.3843	2.1206	2.4533		3.4289	1.0827	2.7411	1.0848
H5	2.1592	2.4575	1.0827	3.4289		4.3148	1.8509	3.8172
H6	2.1592	2.4575	3.4289	1.0827	4.3148		3.8172	1.8509
H7	2.1544	3.0949	1.0848	2.7411	1.8509	3.8172		2.5830
H8	2.1544	3.0949	2.7411	1.0848	3.8172	1.8509	2.5830

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	121.670	C1	C3	H7	121.040
C1	C4	H6	121.670	C1	C4	H8	121.040
H2	C1	C3	117.611	H2	C1	C4	117.611
C3	C1	C4	124.778	H5	C3	H7	117.289
H6	C4	H8	117.289

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

using model chemistry: B2PLYP/6-31G*

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	-0.059
2	H	0.145
3	C	-0.350
4	C	-0.350
5	H	0.155
6	H	0.155
7	H	0.152
8	H	0.152

	x	y	z	Total
	0.000	0.000	0.074	0.074
CHELPG
AIM
ESP

<r²>	50.045
(<r²>)^1/2	7.074

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

using model chemistry: B2PLYP/6-31G*

States and conformations

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