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	hartrees
Energy at 0K	-117.242829
Energy at 298.15K	-117.247106
HF Energy	-117.242829
Nuclear repulsion energy	64.787547

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3282	3145	14.32
2	A₁	3179	3046	0.98
3	A₁	3174	3041	13.99
4	A₁	1512	1449	2.87
5	A₁	1271	1218	1.52
6	A₁	1039	996	0.02
7	A₁	425	407	0.10
8	A₂	805	771	0.00
9	A₂	551	528	0.00
10	B₁	1004	962	21.88
11	B₁	829	794	76.44
12	B₁	531	509	16.99
13	B₂	3280	3143	4.10
14	B₂	3170	3038	8.15
15	B₂	1515	1452	0.65
16	B₂	1413	1354	6.45
17	B₂	1215	1165	0.25
18	B₂	927	888	0.01

Atom	y (Å)	z (Å)
C1	0.000	0.444
H2	0.000	1.537
C3	1.228	-0.197
C4	-1.228	-0.197
H5	2.160	0.364
H6	-2.160	0.364
H7	1.295	-1.285
H8	-1.295	-1.285

	C1	H2	C3	C4	H5	H6	H7	H8
C1		1.0931	1.3856	1.3856	2.1620	2.1620	2.1601	2.1601
H2	1.0931		2.1252	2.1252	2.4585	2.4585	3.1049	3.1049
C3	1.3856	2.1252		2.4568	1.0878	3.4350	1.0898	2.7479
C4	1.3856	2.1252	2.4568		3.4350	1.0878	2.7479	1.0898
H5	2.1620	2.4585	1.0878	3.4350		4.3210	1.8620	3.8287
H6	2.1620	2.4585	3.4350	1.0878	4.3210		3.8287	1.8620
H7	2.1601	3.1049	1.0898	2.7479	1.8620	3.8287		2.5901
H8	2.1601	3.1049	2.7479	1.0898	3.8287	1.8620	2.5901

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	121.406	C1	C3	H7	121.062
C1	C4	H6	121.406	C1	C4	H8	121.062
H2	C1	C3	117.558	H2	C1	C4	117.558
C3	C1	C4	124.885	H5	C3	H7	117.533
H6	C4	H8	117.533

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

using model chemistry: mPW1PW91/aug-cc-pVDZ

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	1.158
2	H	-0.533
3	C	0.450
4	C	0.450
5	H	-0.370
6	H	-0.370
7	H	-0.392
8	H	-0.392

<r²>	50.468
(<r²>)^1/2	7.104

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

using model chemistry: mPW1PW91/aug-cc-pVDZ

States and conformations

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