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	hartrees
Energy at 0K	-117.234773
Energy at 298.15K	-117.239024
HF Energy	-117.234773
Nuclear repulsion energy	64.962785

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3293	3133	17.14
2	A₁	3193	3038	1.75
3	A₁	3182	3028	16.43
4	A₁	1537	1463	2.27
5	A₁	1285	1222	0.83
6	A₁	1049	998	0.12
7	A₁	424	403	0.02
8	A₂	781	743	0.00
9	A₂	555	529	0.00
10	B₁	1015	966	17.41
11	B₁	806	767	77.28
12	B₁	534	508	13.27
13	B₂	3291	3131	4.79
14	B₂	3186	3032	8.65
15	B₂	1533	1459	0.10
16	B₂	1430	1360	6.22
17	B₂	1221	1162	0.00
18	B₂	938	892	0.12

Atom	y (Å)	z (Å)
C1	0.000	0.443
H2	0.000	1.532
C3	1.226	-0.196
C4	-1.226	-0.196
H5	2.156	0.360
H6	-2.156	0.360
H7	1.292	-1.279
H8	-1.292	-1.279

	C1	H2	C3	C4	H5	H6	H7	H8
C1		1.0884	1.3829	1.3829	2.1572	2.1572	2.1532	2.1532
H2	1.0884		2.1187	2.1187	2.4536	2.4536	3.0935	3.0935
C3	1.3829	2.1187		2.4524	1.0829	3.4271	1.0849	2.7414
C4	1.3829	2.1187	2.4524		3.4271	1.0829	2.7414	1.0849
H5	2.1572	2.4536	1.0829	3.4271		4.3111	1.8522	3.8174
H6	2.1572	2.4536	3.4271	1.0829	4.3111		3.8174	1.8522
H7	2.1532	3.0935	1.0849	2.7414	1.8522	3.8174		2.5845
H8	2.1532	3.0935	2.7414	1.0849	3.8174	1.8522	2.5845

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	121.578	C1	C3	H7	121.031
C1	C4	H6	121.578	C1	C4	H8	121.031
H2	C1	C3	117.540	H2	C1	C4	117.540
C3	C1	C4	124.920	H5	C3	H7	117.392
H6	C4	H8	117.392

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

using model chemistry: mPW1PW91/6-31G**

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	-0.065
2	H	0.124
3	C	-0.291
4	C	-0.291
5	H	0.133
6	H	0.133
7	H	0.129
8	H	0.129

	x	y	z	Total
	0.000	0.000	0.056	0.056
CHELPG
AIM
ESP

<r²>	49.857
(<r²>)^1/2	7.061

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

using model chemistry: mPW1PW91/6-31G**

States and conformations

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