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	hartrees
Energy at 0K	-117.076143
Energy at 298.15K	-117.080353
HF Energy	-117.076143
Nuclear repulsion energy	64.016503

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3216	3216	36.40
2	A₁	3102	3102	0.20
3	A₁	3092	3092	23.20
4	A₁	1486	1486	7.02
5	A₁	1246	1246	0.10
6	A₁	1015	1015	1.30
7	A₁	416	416	0.13
8	A₂	810	810	0.00
9	A₂	533	533	0.00
10	B₁	993	993	21.90
11	B₁	841	841	162.16
12	B₁	519	519	24.22
13	B₂	3208	3208	7.57
14	B₂	3092	3092	11.49
15	B₂	1492	1492	3.21
16	B₂	1395	1395	10.99
17	B₂	1222	1222	0.90
18	B₂	919	919	1.32

Atom	y (Å)	z (Å)
C1	0.000	0.448
H2	0.000	1.549
C3	1.247	-0.199
C4	-1.247	-0.199
H5	2.185	0.366
H6	-2.185	0.366
H7	1.319	-1.293
H8	-1.319	-1.293

	C1	H2	C3	C4	H5	H6	H7	H8
C1		1.1002	1.4053	1.4053	2.1867	2.1867	2.1846	2.1846
H2	1.1002		2.1469	2.1469	2.4844	2.4844	3.1329	3.1329
C3	1.4053	2.1469		2.4949	1.0949	3.4789	1.0967	2.7900
C4	1.4053	2.1469	2.4949		3.4789	1.0949	2.7900	1.0967
H5	2.1867	2.4844	1.0949	3.4789		4.3704	1.8721	3.8772
H6	2.1867	2.4844	3.4789	1.0949	4.3704		3.8772	1.8721
H7	2.1846	3.1329	1.0967	2.7900	1.8721	3.8772		2.6378
H8	2.1846	3.1329	2.7900	1.0967	3.8772	1.8721	2.6378

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	121.501	C1	C3	H7	121.154
C1	C4	H6	121.501	C1	C4	H8	121.154
H2	C1	C3	117.419	H2	C1	C4	117.419
C3	C1	C4	125.162	H5	C3	H7	117.345
H6	C4	H8	117.345

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

using model chemistry: PBEPBEultrafine/LANL2DZ

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	0.019
2	H	0.213
3	C	-0.547
4	C	-0.547
5	H	0.216
6	H	0.216
7	H	0.215
8	H	0.215

	x	y	z	Total
	0.000	0.000	0.071	0.071
CHELPG
AIM
ESP

<r²>	51.213
(<r²>)^1/2	7.156

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

using model chemistry: PBEPBEultrafine/LANL2DZ

States and conformations

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