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	hartrees
Energy at 0K	-117.213993
Energy at 298.15K	-117.218224
HF Energy	-117.213993
Nuclear repulsion energy	64.851443

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3275	3133	20.26
2	A₁	3181	3043	3.76
3	A₁	3163	3026	16.96
4	A₁	1540	1473	2.11
5	A₁	1284	1229	0.78
6	A₁	1047	1002	0.12
7	A₁	422	404	0.01
8	A₂	774	740	0.00
9	A₂	553	529	0.00
10	B₁	1012	969	17.55
11	B₁	799	764	80.98
12	B₁	532	509	14.24
13	B₂	3273	3131	5.93
14	B₂	3174	3037	10.37
15	B₂	1534	1468	0.13
16	B₂	1434	1371	5.72
17	B₂	1225	1172	0.00
18	B₂	939	899	0.10

Atom	y (Å)	z (Å)
C1	0.000	0.443
H2	0.000	1.534
C3	1.228	-0.196
C4	-1.228	-0.196
H5	2.160	0.361
H6	-2.160	0.361
H7	1.297	-1.281
H8	-1.297	-1.281

	C1	H2	C3	C4	H5	H6	H7	H8
C1		1.0907	1.3848	1.3848	2.1611	2.1611	2.1577	2.1577
H2	1.0907		2.1217	2.1217	2.4573	2.4573	3.0994	3.0994
C3	1.3848	2.1217		2.4568	1.0852	3.4335	1.0872	2.7489
C4	1.3848	2.1217	2.4568		3.4335	1.0852	2.7489	1.0872
H5	2.1611	2.4573	1.0852	3.4335		4.3191	1.8549	3.8272
H6	2.1611	2.4573	3.4335	1.0852	4.3191		3.8272	1.8549
H7	2.1577	3.0994	1.0872	2.7489	1.8549	3.8272		2.5947
H8	2.1577	3.0994	2.7489	1.0872	3.8272	1.8549	2.5947

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	121.606	C1	C3	H7	121.125
C1	C4	H6	121.606	C1	C4	H8	121.125
H2	C1	C3	117.490	H2	C1	C4	117.490
C3	C1	C4	125.021	H5	C3	H7	117.270
H6	C4	H8	117.270

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

using model chemistry: B3PW91/6-31G*

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	-0.074
2	H	0.160
3	C	-0.379
4	C	-0.379
5	H	0.169
6	H	0.169
7	H	0.167
8	H	0.167

	x	y	z	Total
	0.000	0.000	0.063	0.063
CHELPG
AIM
ESP

<r²>	50.009
(<r²>)^1/2	7.072

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

using model chemistry: B3PW91/6-31G*

States and conformations

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