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	hartrees
Energy at 0K	-117.224804
Energy at 298.15K	-117.229050
HF Energy	-117.224804
Nuclear repulsion energy	64.968508

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3263	3137	15.08
2	A₁	3164	3042	2.24
3	A₁	3152	3031	14.65
4	A₁	1514	1455	2.43
5	A₁	1270	1221	1.10
6	A₁	1040	1000	0.02
7	A₁	418	402	0.07
8	A₂	783	752	0.00
9	A₂	554	533	0.00
10	B₁	1016	977	13.97
11	B₁	806	775	63.80
12	B₁	533	512	11.89
13	B₂	3260	3135	3.88
14	B₂	3158	3036	7.19
15	B₂	1507	1449	0.12
16	B₂	1413	1358	6.08
17	B₂	1218	1171	0.00
18	B₂	926	890	0.07

Atom	y (Å)	z (Å)
C1	0.000	0.442
H2	0.000	1.531
C3	1.226	-0.195
C4	-1.226	-0.195
H5	2.156	0.361
H6	-2.156	0.361
H7	1.295	-1.279
H8	-1.295	-1.279

	C1	H2	C3	C4	H5	H6	H7	H8
C1		1.0895	1.3818	1.3818	2.1578	2.1578	2.1533	2.1533
H2	1.0895		2.1176	2.1176	2.4532	2.4532	3.0940	3.0940
C3	1.3818	2.1176		2.4525	1.0838	3.4280	1.0859	2.7440
C4	1.3818	2.1176	2.4525		3.4280	1.0838	2.7440	1.0859
H5	2.1578	2.4532	1.0838	3.4280		4.3125	1.8529	3.8208
H6	2.1578	2.4532	3.4280	1.0838	4.3125		3.8208	1.8529
H7	2.1533	3.0940	1.0859	2.7440	1.8529	3.8208		2.5892
H8	2.1533	3.0940	2.7440	1.0859	3.8208	1.8529	2.5892

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	121.659	C1	C3	H7	121.051
C1	C4	H6	121.659	C1	C4	H8	121.051
H2	C1	C3	117.445	H2	C1	C4	117.445
C3	C1	C4	125.111	H5	C3	H7	117.290
H6	C4	H8	117.290

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

using model chemistry: B3PW91/6-31G(2df,p)

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	0.018
2	H	0.118
3	C	-0.349
4	C	-0.349
5	H	0.143
6	H	0.143
7	H	0.138
8	H	0.138

	x	y	z	Total
	0.000	0.000	0.060	0.060
CHELPG
AIM
ESP

<r²>	49.863
(<r²>)^1/2	7.061

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

using model chemistry: B3PW91/6-31G(2df,p)

States and conformations

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