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	hartrees
Energy at 0K	-116.574077
Energy at 298.15K	-116.578386
HF Energy	-116.574077
Nuclear repulsion energy	64.868718

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3267	3140	16.29
2	A₁	3169	3046	2.73
3	A₁	3160	3037	10.66
4	A₁	1553	1492	3.48
5	A₁	1299	1248	0.25
6	A₁	1058	1017	0.57
7	A₁	444	427	0.04
8	A₂	799	768	0.00
9	A₂	556	535	0.00
10	B₁	1024	985	22.67
11	B₁	829	797	111.45
12	B₁	538	517	19.24
13	B₂	3262	3136	4.42
14	B₂	3163	3041	7.57
15	B₂	1531	1472	1.20
16	B₂	1466	1409	8.02
17	B₂	1235	1187	0.00
18	B₂	972	934	0.49

Atom	y (Å)	z (Å)
C1	0.000	0.446
H2	0.000	1.535
C3	1.227	-0.197
C4	-1.227	-0.197
H5	2.158	0.359
H6	-2.158	0.359
H7	1.291	-1.281
H8	-1.291	-1.281

	C1	H2	C3	C4	H5	H6	H7	H8
C1		1.0895	1.3853	1.3853	2.1600	2.1600	2.1565	2.1565
H2	1.0895		2.1228	2.1228	2.4578	2.4578	3.0985	3.0985
C3	1.3853	2.1228		2.4546	1.0845	3.4310	1.0864	2.7422
C4	1.3853	2.1228	2.4546		3.4310	1.0845	2.7422	1.0864
H5	2.1600	2.4578	1.0845	3.4310		4.3166	1.8556	3.8200
H6	2.1600	2.4578	3.4310	1.0845	4.3166		3.8200	1.8556
H7	2.1565	3.0985	1.0864	2.7422	1.8556	3.8200		2.5828
H8	2.1565	3.0985	2.7422	1.0864	3.8200	1.8556	2.5828

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	121.512	C1	C3	H7	121.016
C1	C4	H6	121.512	C1	C4	H8	121.016
H2	C1	C3	117.634	H2	C1	C4	117.634
C3	C1	C4	124.732	H5	C3	H7	117.472
H6	C4	H8	117.472

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

using model chemistry: B3PW91/3-21G

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	-0.249
2	H	0.217
3	C	-0.404
4	C	-0.404
5	H	0.212
6	H	0.212
7	H	0.208
8	H	0.208

	x	y	z	Total
	0.000	0.000	0.041	0.041
CHELPG
AIM
ESP

<r²>	50.039
(<r²>)^1/2	7.074

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

using model chemistry: B3PW91/3-21G

States and conformations

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