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	hartrees
Energy at 0K	-19.860861
Energy at 298.15K	-19.865147
HF Energy	-19.860861
Nuclear repulsion energy	35.449848

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3259	3156	61.33
2	A₁	3160	3060	2.77
3	A₁	3144	3044	23.97
4	A₁	1519	1471	4.59
5	A₁	1279	1239	0.05
6	A₁	1028	995	0.70
7	A₁	424	410	0.04
8	A₂	832	805	0.00
9	A₂	557	539	0.00
10	B₁	1042	1009	27.28
11	B₁	872	845	195.83
12	B₁	536	519	23.66
13	B₂	3250	3147	17.85
14	B₂	3146	3046	25.46
15	B₂	1516	1468	1.57
16	B₂	1418	1373	8.20
17	B₂	1227	1188	0.38
18	B₂	929	900	0.48

Atom	y (Å)	z (Å)
C1	0.000	0.462
H2	0.000	1.559
C3	1.252	-0.204
C4	-1.252	-0.204
H5	2.195	0.354
H6	-2.195	0.354
H7	1.311	-1.297
H8	-1.311	-1.297

	C1	H2	C3	C4	H5	H6	H7	H8
C1		1.0966	1.4181	1.4181	2.1973	2.1973	2.1941	2.1941
H2	1.0966		2.1621	2.1621	2.5039	2.5039	3.1427	3.1427
C3	1.4181	2.1621		2.5039	1.0951	3.4914	1.0951	2.7861
C4	1.4181	2.1621	2.5039		3.4914	1.0951	2.7861	1.0951
H5	2.1973	2.5039	1.0951	3.4914		4.3893	1.8728	3.8746
H6	2.1973	2.5039	3.4914	1.0951	4.3893		3.8746	1.8728
H7	2.1941	3.1427	1.0951	2.7861	1.8728	3.8746		2.6211
H8	2.1941	3.1427	2.7861	1.0951	3.8746	1.8728	2.6211

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	121.388	C1	C3	H7	121.085
C1	C4	H6	121.388	C1	C4	H8	121.085
H2	C1	C3	118.016	H2	C1	C4	118.016
C3	C1	C4	123.967	H5	C3	H7	117.528
H6	C4	H8	117.528

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

using model chemistry: B3LYPultrafine/CEP-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	0.159
2	H	0.274
3	C	-0.613
4	C	-0.613
5	H	0.177
6	H	0.177
7	H	0.219
8	H	0.219

	x	y	z	Total
	0.000	0.000	0.093	0.093
CHELPG
AIM
ESP

<r²>	44.693
(<r²>)^1/2	6.685

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

using model chemistry: B3LYPultrafine/CEP-31G

States and conformations

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