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	hartrees
Energy at 0K	-117.120578
Energy at 298.15K	-117.124755
HF Energy	-117.120578
Nuclear repulsion energy	64.625734

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3175	3146	19.03
2	A₁	3078	3050	6.10
3	A₁	3064	3036	14.51
4	A₁	1467	1454	2.85
5	A₁	1236	1225	1.26
6	A₁	1011	1002	0.11
7	A₁	414	410	0.01
8	A₂	756	749	0.00
9	A₂	531	526	0.00
10	B₁	978	969	22.26
11	B₁	781	774	73.84
12	B₁	513	509	17.44
13	B₂	3173	3144	5.22
14	B₂	3073	3045	7.83
15	B₂	1479	1466	0.76
16	B₂	1377	1364	6.95
17	B₂	1202	1191	0.40
18	B₂	904	896	0.07

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	1.300	-1.287
H8	-1.300	-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	2.4646	2.4646	3.1118	3.1118
C3	1.3885	2.1292		2.4649	1.0905	3.4455	1.0929	2.7578
C4	1.3885	2.1292	2.4649		3.4455	1.0905	2.7578	1.0929
H5	2.1683	2.4646	1.0905	3.4455		4.3338	1.8662	3.8411
H6	2.1683	2.4646	3.4455	1.0905	4.3338		3.8411	1.8662
H7	2.1645	3.1118	1.0929	2.7578	1.8662	3.8411		2.6008
H8	2.1645	3.1118	2.7578	1.0929	3.8411	1.8662	2.6008

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	121.548	C1	C3	H7	120.991
C1	C4	H6	121.548	C1	C4	H8	120.991
H2	C1	C3	117.425	H2	C1	C4	117.425
C3	C1	C4	125.150	H5	C3	H7	117.461
H6	C4	H8	117.461

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

using model chemistry: PBEPBEultrafine/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	-0.145
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>	50.604
(<r²>)^1/2	7.114

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

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

States and conformations

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