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	hartrees
Energy at 0K	-117.236382
Energy at 298.15K	-117.240693
HF Energy	-117.236382
Nuclear repulsion energy	64.689655

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3270	3146	29.88
2	A₁	3171	3051	4.30
3	A₁	3152	3032	18.67
4	A₁	1553	1494	2.36
5	A₁	1298	1249	0.42
6	A₁	1056	1016	0.15
7	A₁	438	422	0.00
8	A₂	813	782	0.00
9	A₂	557	536	0.00
10	B₁	1031	992	15.71
11	B₁	842	810	99.62
12	B₁	543	523	14.06
13	B₂	3266	3142	8.05
14	B₂	3165	3045	11.25
15	B₂	1540	1481	0.86
16	B₂	1466	1410	5.93
17	B₂	1250	1202	0.02
18	B₂	964	928	0.10

Atom	y (Å)	z (Å)
C1	0.000	0.444
H2	0.000	1.534
C3	1.234	-0.196
C4	-1.234	-0.196
H5	2.164	0.360
H6	-2.164	0.360
H7	1.305	-1.281
H8	-1.305	-1.281

	C1	H2	C3	C4	H5	H6	H7	H8
C1		1.0902	1.3899	1.3899	2.1659	2.1659	2.1629	2.1629
H2	1.0902		2.1253	2.1253	2.4622	2.4622	3.1027	3.1027
C3	1.3899	2.1253		2.4672	1.0844	3.4431	1.0865	2.7608
C4	1.3899	2.1253	2.4672		3.4431	1.0844	2.7608	1.0865
H5	2.1659	2.4622	1.0844	3.4431		4.3285	1.8519	3.8380
H6	2.1659	2.4622	3.4431	1.0844	4.3285		3.8380	1.8519
H7	2.1629	3.1027	1.0865	2.7608	1.8519	3.8380		2.6108
H8	2.1629	3.1027	2.7608	1.0865	3.8380	1.8519	2.6108

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	121.685	C1	C3	H7	121.223
C1	C4	H6	121.685	C1	C4	H8	121.223
H2	C1	C3	117.434	H2	C1	C4	117.434
C3	C1	C4	125.132	H5	C3	H7	117.093
H6	C4	H8	117.093

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

using model chemistry: B3LYPultrafine/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	-0.053
2	H	0.123
3	C	-0.290
4	C	-0.290
5	H	0.128
6	H	0.128
7	H	0.127
8	H	0.127

	x	y	z	Total
	0.000	0.000	0.080	0.080
CHELPG
AIM
ESP

<r²>	50.403
(<r²>)^1/2	7.099

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

using model chemistry: B3LYPultrafine/6-31G

States and conformations

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