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	hartrees
Energy at 0K	-116.936634
Energy at 298.15K
HF Energy	-116.481419
Nuclear repulsion energy	64.717213

Atom	x (Å)	y (Å)
C1	0.000	0.453
H2	0.002	1.539
C3	-1.231	-0.199
C4	1.231	-0.200
H5	-2.161	0.352
H6	2.161	0.350
H7	-1.288	-1.280
H8	1.288	-1.282

	C1	H2	C3	C4	H5	H6	H7	H8
C1		1.0860	1.3929	1.3932	2.1636	2.1638	2.1591	2.1604
H2	1.0860		2.1305	2.1294	2.4669	2.4655	3.0999	3.0999
C3	1.3929	2.1305		2.4619	1.0811	3.4366	1.0830	2.7422
C4	1.3932	2.1294	2.4619		3.4367	1.0809	2.7403	1.0830
H5	2.1636	2.4669	1.0811	3.4367		4.3227	1.8517	3.8169
H6	2.1638	2.4655	3.4366	1.0809	4.3227		3.8148	1.8503
H7	2.1591	3.0999	1.0830	2.7403	1.8517	3.8148		2.5758
H8	2.1604	3.0999	2.7422	1.0830	3.8169	1.8503	2.5758

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	121.465	C1	C3	H7	120.874
C1	C4	H6	121.485	C1	C4	H8	120.981
H2	C1	C3	117.971	H2	C1	C4	117.858
C3	C1	C4	124.171	H5	C3	H7	117.661
H6	C4	H8	117.534

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

using model chemistry: QCISD(TQ)=FULL/6-31+G**

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS)

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

using model chemistry: QCISD(TQ)=FULL/6-31+G**

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS)

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