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	hartrees
Energy at 0K	-117.255659
Energy at 298.15K	-117.259925
HF Energy	-117.255659
Nuclear repulsion energy	65.116909

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3245	3106	12.80
2	A₁	3148	3014	2.86
3	A₁	3138	3004	11.35
4	A₁	1513	1449	3.10
5	A₁	1273	1218	1.37
6	A₁	1038	994	0.03
7	A₁	423	405	0.09
8	A₂	797	763	0.00
9	A₂	553	530	0.00
10	B₁	1013	970	20.86
11	B₁	823	788	74.94
12	B₁	529	506	17.97
13	B₂	3242	3104	3.72
14	B₂	3142	3008	7.18
15	B₂	1510	1446	1.14
16	B₂	1417	1356	6.23
17	B₂	1208	1156	0.33
18	B₂	931	891	0.02

Atom	y (Å)	z (Å)
C1	0.000	0.442
H2	0.000	1.529
C3	1.223	-0.196
C4	-1.223	-0.196
H5	2.150	0.361
H6	-2.150	0.361
H7	1.289	-1.277
H8	-1.289	-1.277

	C1	H2	C3	C4	H5	H6	H7	H8
C1		1.0870	1.3790	1.3790	2.1517	2.1517	2.1488	2.1488
H2	1.0870		2.1141	2.1141	2.4471	2.4471	3.0881	3.0881
C3	1.3790	2.1141		2.4455	1.0814	3.4184	1.0835	2.7350
C4	1.3790	2.1141	2.4455		3.4184	1.0814	2.7350	1.0835
H5	2.1517	2.4471	1.0814	3.4184		4.3003	1.8500	3.8095
H6	2.1517	2.4471	3.4184	1.0814	4.3003		3.8095	1.8500
H7	2.1488	3.0881	1.0835	2.7350	1.8500	3.8095		2.5788
H8	2.1488	3.0881	2.7350	1.0835	3.8095	1.8500	2.5788

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	121.514	C1	C3	H7	121.065
C1	C4	H6	121.514	C1	C4	H8	121.065
H2	C1	C3	117.538	H2	C1	C4	117.538
C3	C1	C4	124.925	H5	C3	H7	117.421
H6	C4	H8	117.421

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

using model chemistry: B3PW91/6-311+G(3df,2p)

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	0.322
2	H	0.100
3	C	-0.470
4	C	-0.470
5	H	0.135
6	H	0.135
7	H	0.124
8	H	0.124

	x	y	z	Total
	0.000	0.000	0.043	0.043
CHELPG
AIM
ESP

<r²>	50.053
(<r²>)^1/2	7.075

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

using model chemistry: B3PW91/6-311+G(3df,2p)

States and conformations

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