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	hartrees
Energy at 0K	-116.935990
Energy at 298.15K	-116.940177
HF Energy	-116.481416
Nuclear repulsion energy	64.724400

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3310	3310
2	A'	3306	3306
3	A'	3209	3209
4	A'	3201	3201
5	A'	3200	3200
6	A'	1557	1557
7	A'	1545	1545
8	A'	1445	1445
9	A'	1288	1288
10	A'	1205	1205
11	A'	1046	1046
12	A'	948	948
13	A'	424	424
14	A"	982	982
15	A"	749	749
16	A"	736	736
17	A"	536	536
18	A"	512	512

Atom	x (Å)	y (Å)
C1	0.000	0.452
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	-1.287	-1.280
H8	1.288	-1.282

	C1	H2	C3	C4	H5	H6	H7	H8
C1		1.0862	1.3926	1.3929	2.1634	2.1636	2.1588	2.1601
H2	1.0862		2.1302	2.1292	2.4666	2.4651	3.0998	3.0998
C3	1.3926	2.1302		2.4616	1.0812	3.4363	1.0831	2.7420
C4	1.3929	2.1292	2.4616		3.4364	1.0809	2.7401	1.0831
H5	2.1634	2.4666	1.0812	3.4364		4.3223	1.8520	3.8167
H6	2.1636	2.4651	3.4363	1.0809	4.3223		3.8146	1.8505
H7	2.1588	3.0998	1.0831	2.7401	1.8520	3.8146		2.5756
H8	2.1601	3.0998	2.7420	1.0831	3.8167	1.8505	2.5756

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	121.466	C1	C3	H7	120.866
C1	C4	H6	121.486	C1	C4	H8	120.973
H2	C1	C3	117.962	H2	C1	C4	117.847
C3	C1	C4	124.192	H5	C3	H7	117.668
H6	C4	H8	117.541

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

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

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS)

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