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	hartrees
Energy at 0K	-116.446761
Energy at 298.15K	-116.450987
HF Energy	-116.446761
Nuclear repulsion energy	64.471259

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3191	3162	17.15
2	A₁	3093	3065	4.79
3	A₁	3078	3050	9.88
4	A₁	1510	1497	3.15
5	A₁	1263	1252	0.37
6	A₁	1031	1022	0.50
7	A₁	430	426	0.04
8	A₂	765	758	0.00
9	A₂	537	532	0.00
10	B₁	990	981	23.04
11	B₁	794	786	100.57
12	B₁	521	517	19.22
13	B₂	3186	3157	4.64
14	B₂	3088	3060	6.55
15	B₂	1496	1482	1.07
16	B₂	1429	1416	7.14
17	B₂	1229	1217	0.08
18	B₂	943	935	0.39

Atom	y (Å)	z (Å)
C1	0.000	0.447
H2	0.000	1.545
C3	1.235	-0.198
C4	-1.235	-0.198
H5	2.172	0.362
H6	-2.172	0.362
H7	1.298	-1.290
H8	-1.298	-1.290

	C1	H2	C3	C4	H5	H6	H7	H8
C1		1.0980	1.3930	1.3930	2.1739	2.1739	2.1693	2.1693
H2	1.0980		2.1360	2.1360	2.4735	2.4735	3.1189	3.1189
C3	1.3930	2.1360		2.4692	1.0923	3.4526	1.0945	2.7587
C4	1.3930	2.1360	2.4692		3.4526	1.0923	2.7587	1.0945
H5	2.1739	2.4735	1.0923	3.4526		4.3445	1.8696	3.8442
H6	2.1739	2.4735	3.4526	1.0923	4.3445		3.8442	1.8696
H7	2.1693	3.1189	1.0945	2.7587	1.8696	3.8442		2.5970
H8	2.1693	3.1189	2.7587	1.0945	3.8442	1.8696	2.5970

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	121.556	C1	C3	H7	120.935
C1	C4	H6	121.556	C1	C4	H8	120.935
H2	C1	C3	117.588	H2	C1	C4	117.588
C3	C1	C4	124.823	H5	C3	H7	117.509
H6	C4	H8	117.509

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

using model chemistry: PBEPBE/3-21G

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	-0.226
2	H	0.202
3	C	-0.384
4	C	-0.384
5	H	0.200
6	H	0.200
7	H	0.196
8	H	0.196

	x	y	z	Total
	0.000	0.000	0.048	0.048
CHELPG
AIM
ESP

<r²>	50.549
(<r²>)^1/2	7.110

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

using model chemistry: PBEPBE/3-21G

States and conformations

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