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	hartrees
Energy at 0K	-116.586321
Energy at 298.15K	-116.590636
HF Energy	-116.586321
Nuclear repulsion energy	64.958130

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3286	3121	14.89
2	A₁	3188	3027	2.07
3	A₁	3180	3020	10.56
4	A₁	1561	1482	3.62
5	A₁	1306	1240	0.23
6	A₁	1064	1010	0.60
7	A₁	446	424	0.04
8	A₂	805	764	0.00
9	A₂	560	532	0.00
10	B₁	1030	978	22.82
11	B₁	835	793	113.37
12	B₁	541	513	19.35
13	B₂	3282	3116	4.12
14	B₂	3182	3021	7.29
15	B₂	1539	1461	1.23
16	B₂	1472	1398	8.30
17	B₂	1238	1175	0.00
18	B₂	977	928	0.53

Atom	y (Å)	z (Å)
C1	0.000	0.446
H2	0.000	1.534
C3	1.225	-0.197
C4	-1.225	-0.197
H5	2.155	0.357
H6	-2.155	0.357
H7	1.288	-1.280
H8	-1.288	-1.280

	C1	H2	C3	C4	H5	H6	H7	H8
C1		1.0878	1.3837	1.3837	2.1573	2.1573	2.1533	2.1533
H2	1.0878		2.1205	2.1205	2.4555	2.4555	3.0943	3.0943
C3	1.3837	2.1205		2.4505	1.0828	3.4259	1.0848	2.7363
C4	1.3837	2.1205	2.4505		3.4259	1.0828	2.7363	1.0848
H5	2.1573	2.4555	1.0828	3.4259		4.3109	1.8531	3.8125
H6	2.1573	2.4555	3.4259	1.0828	4.3109		3.8125	1.8531
H7	2.1533	3.0943	1.0848	2.7363	1.8531	3.8125		2.5752
H8	2.1533	3.0943	2.7363	1.0848	3.8125	1.8531	2.5752

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	121.520	C1	C3	H7	120.979
C1	C4	H6	121.520	C1	C4	H8	120.979
H2	C1	C3	117.685	H2	C1	C4	117.685
C3	C1	C4	124.629	H5	C3	H7	117.501
H6	C4	H8	117.501

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

using model chemistry: mPW1PW91/3-21G*

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	-0.258
2	H	0.222
3	C	-0.409
4	C	-0.409
5	H	0.216
6	H	0.216
7	H	0.212
8	H	0.212

	x	y	z	Total
	0.000	0.000	0.038	0.038
CHELPG
AIM
ESP

<r²>	49.923
(<r²>)^1/2	7.066

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

using model chemistry: mPW1PW91/3-21G*

States and conformations

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