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	hartrees
Energy at 0K	-117.120581
Energy at 298.15K	-117.124758
HF Energy	-117.120581
Nuclear repulsion energy	64.625758

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3176	3147	19.04
2	A₁	3079	3051	6.11
3	A₁	3065	3037	14.47
4	A₁	1467	1454	2.85
5	A₁	1236	1225	1.26
6	A₁	1011	1002	0.11
7	A₁	413	409	0.01
8	A₂	756	749	0.00
9	A₂	531	527	0.00
10	B₁	979	970	22.41
11	B₁	781	774	73.62
12	B₁	513	509	17.51
13	B₂	3174	3145	5.23
14	B₂	3074	3046	7.83
15	B₂	1479	1465	0.76
16	B₂	1376	1364	6.95
17	B₂	1201	1190	0.40
18	B₂	904	895	0.08

Atom	y (Å)	z (Å)
C1	0.000	0.443
H2	0.000	1.540
C3	1.232	-0.196
C4	-1.232	-0.196
H5	2.167	0.366
H6	-2.167	0.366
H7	1.301	-1.287
H8	-1.301	-1.287

	C1	H2	C3	C4	H5	H6	H7	H8
C1		1.0967	1.3885	1.3885	2.1683	2.1683	2.1645	2.1645
H2	1.0967		2.1292	2.1292	2.4645	2.4645	3.1118	3.1118
C3	1.3885	2.1292		2.4649	1.0905	3.4455	1.0929	2.7579
C4	1.3885	2.1292	2.4649		3.4455	1.0905	2.7579	1.0929
H5	2.1683	2.4645	1.0905	3.4455		4.3338	1.8662	3.8412
H6	2.1683	2.4645	3.4455	1.0905	4.3338		3.8412	1.8662
H7	2.1645	3.1118	1.0929	2.7579	1.8662	3.8412		2.6010
H8	2.1645	3.1118	2.7579	1.0929	3.8412	1.8662	2.6010

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	121.546	C1	C3	H7	120.994
C1	C4	H6	121.546	C1	C4	H8	120.994
H2	C1	C3	117.424	H2	C1	C4	117.424
C3	C1	C4	125.152	H5	C3	H7	117.459
H6	C4	H8	117.459

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

using model chemistry: PBEPBE/6-311G**

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	-0.146
2	H	0.103
3	C	-0.213
4	C	-0.213
5	H	0.120
6	H	0.120
7	H	0.114
8	H	0.114

	x	y	z	Total
	0.000	0.000	0.068	0.068
CHELPG
AIM
ESP

<r²>	50.605
(<r²>)^1/2	7.114

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

using model chemistry: PBEPBE/6-311G**

States and conformations

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