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	hartrees
Energy at 0K	-19.288036
Energy at 298.15K	-19.292388
HF Energy	-19.288036
Nuclear repulsion energy	35.791937

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3378	3069	53.63
2	A₁	3294	2993	10.71
3	A₁	3259	2961	16.83
4	A₁	1616	1468	2.88
5	A₁	1320	1199	0.16
6	A₁	1051	955	0.13
7	A₁	448	407	0.00
8	A₂	802	729	0.00
9	A₂	563	512	0.00
10	B₁	1023	930	24.83
11	B₁	827	752	121.29
12	B₁	541	492	17.21
13	B₂	3371	3063	14.92
14	B₂	3256	2958	27.52
15	B₂	1610	1463	1.09
16	B₂	1521	1381	4.80
17	B₂	1262	1147	0.00
18	B₂	1001	909	0.27

Atom	y (Å)	z (Å)
C1	0.000	0.456
H2	0.000	1.535
C3	1.247	-0.202
C4	-1.247	-0.202
H5	2.170	0.352
H6	-2.170	0.352
H7	1.311	-1.278
H8	-1.311	-1.278

	C1	H2	C3	C4	H5	H6	H7	H8
C1		1.0790	1.4099	1.4099	2.1728	2.1728	2.1737	2.1737
H2	1.0790		2.1380	2.1380	2.4717	2.4717	3.1034	3.1034
C3	1.4099	2.1380		2.4944	1.0765	3.4621	1.0782	2.7753
C4	1.4099	2.1380	2.4944		3.4621	1.0765	2.7753	1.0782
H5	2.1728	2.4717	1.0765	3.4621		4.3407	1.8429	3.8440
H6	2.1728	2.4717	3.4621	1.0765	4.3407		3.8440	1.8429
H7	2.1737	3.1034	1.0782	2.7753	1.8429	3.8440		2.6217
H8	2.1737	3.1034	2.7753	1.0782	3.8440	1.8429	2.6217

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	121.242	C1	C3	H7	121.183
C1	C4	H6	121.242	C1	C4	H8	121.183
H2	C1	C3	117.799	H2	C1	C4	117.799
C3	C1	C4	124.402	H5	C3	H7	117.575
H6	C4	H8	117.575

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

using model chemistry: ROHF/CEP-121G

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	0.083
2	H	0.148
3	C	-0.394
4	C	-0.394
5	H	0.132
6	H	0.132
7	H	0.146
8	H	0.146

	x	y	z	Total
	0.000	0.000	0.051	0.051
CHELPG
AIM
ESP

<r²>	44.516
(<r²>)^1/2	6.672

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

using model chemistry: ROHF/CEP-121G

States and conformations

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