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	hartrees
Energy at 0K	-19.912601
Energy at 298.15K	-19.916886
HF Energy	-19.912601
Nuclear repulsion energy	35.498096

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3285	3144	59.94
2	A₁	3185	3049	4.92
3	A₁	3167	3032	23.40
4	A₁	1522	1457	4.66
5	A₁	1284	1229	0.11
6	A₁	1033	989	0.79
7	A₁	422	404	0.04
8	A₂	832	797	0.00
9	A₂	557	534	0.00
10	B₁	1040	996	26.70
11	B₁	871	834	187.31
12	B₁	535	512	24.20
13	B₂	3276	3136	17.33
14	B₂	3167	3032	28.04
15	B₂	1523	1458	1.12
16	B₂	1421	1360	9.71
17	B₂	1236	1183	0.17
18	B₂	932	892	0.60

Atom	y (Å)	z (Å)
C1	0.000	0.462
H2	0.000	1.557
C3	1.250	-0.204
C4	-1.250	-0.204
H5	2.191	0.354
H6	-2.191	0.354
H7	1.309	-1.296
H8	-1.309	-1.296

	C1	H2	C3	C4	H5	H6	H7	H8
C1		1.0958	1.4156	1.4156	2.1939	2.1939	2.1918	2.1918
H2	1.0958		2.1592	2.1592	2.4999	2.4999	3.1396	3.1396
C3	1.4156	2.1592		2.4994	1.0942	3.4858	1.0944	2.7824
C4	1.4156	2.1592	2.4994		3.4858	1.0942	2.7824	1.0944
H5	2.1939	2.4999	1.0942	3.4858		4.3825	1.8713	3.8699
H6	2.1939	2.4999	3.4858	1.0942	4.3825		3.8699	1.8713
H7	2.1918	3.1396	1.0944	2.7824	1.8713	3.8699		2.6183
H8	2.1918	3.1396	2.7824	1.0944	3.8699	1.8713	2.6183

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	121.347	C1	C3	H7	121.134
C1	C4	H6	121.347	C1	C4	H8	121.134
H2	C1	C3	118.021	H2	C1	C4	118.021
C3	C1	C4	123.958	H5	C3	H7	117.518
H6	C4	H8	117.518

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

using model chemistry: B3PW91/CEP-31G

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	0.136
2	H	0.265
3	C	-0.586
4	C	-0.586
5	H	0.174
6	H	0.174
7	H	0.212
8	H	0.212

	x	y	z	Total
	0.000	0.000	0.068	0.068
CHELPG
AIM
ESP

<r²>	44.509
(<r²>)^1/2	6.672

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

using model chemistry: B3PW91/CEP-31G

States and conformations

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