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	hartrees
Energy at 0K	-117.045025
Energy at 298.15K	-117.049292
HF Energy	-116.967355
Nuclear repulsion energy	64.233340

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3294	3294	38.81
2	A₁	3185	3185	5.01
3	A₁	3171	3171	19.69
4	A₁	1544	1544	6.17
5	A₁	1284	1284	0.04
6	A₁	1043	1043	0.77
7	A₁	429	429	0.02
8	A₂	804	804	0.00
9	A₂	555	555	0.00
10	B₁	1021	1021	30.48
11	B₁	831	831	144.94
12	B₁	534	534	22.31
13	B₂	3286	3286	8.48
14	B₂	3168	3168	15.92
15	B₂	1525	1525	3.79
16	B₂	1440	1440	7.79
17	B₂	1205	1205	0.25
18	B₂	949	949	0.96

Atom	y (Å)	z (Å)
C1	0.000	0.450
H2	0.000	1.542
C3	1.245	-0.199
C4	-1.245	-0.199
H5	2.176	0.361
H6	-2.176	0.361
H7	1.312	-1.286
H8	-1.312	-1.286

	C1	H2	C3	C4	H5	H6	H7	H8
C1		1.0916	1.4038	1.4038	2.1779	2.1779	2.1757	2.1757
H2	1.0916		2.1399	2.1399	2.4758	2.4758	3.1168	3.1168
C3	1.4038	2.1399		2.4893	1.0868	3.4663	1.0886	2.7779
C4	1.4038	2.1399	2.4893		3.4663	1.0868	2.7779	1.0886
H5	2.1779	2.4758	1.0868	3.4663		4.3522	1.8595	3.8571
H6	2.1779	2.4758	3.4663	1.0868	4.3522		3.8571	1.8595
H7	2.1757	3.1168	1.0886	2.7779	1.8595	3.8571		2.6239
H8	2.1757	3.1168	2.7779	1.0886	3.8571	1.8595	2.6239

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	121.442	C1	C3	H7	121.092
C1	C4	H6	121.442	C1	C4	H8	121.092
H2	C1	C3	117.546	H2	C1	C4	117.546
C3	C1	C4	124.907	H5	C3	H7	117.466
H6	C4	H8	117.466

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

using model chemistry: B2PLYP/SDD

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	0.024
2	H	0.197
3	C	-0.505
4	C	-0.505
5	H	0.200
6	H	0.200
7	H	0.196
8	H	0.196

	x	y	z	Total
	0.000	0.000	0.060	0.060
CHELPG
AIM
ESP

<r²>	51.128
(<r²>)^1/2	7.150

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

using model chemistry: B2PLYP/SDD

States and conformations

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