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State	Conformation	minimum conformation	conformer description	state description
1	1	yes	C2V	²A₂
1	2	no	CS	²A^"

	hartrees
Energy at 0K	-116.695764
Energy at 298.15K	-116.700062
HF Energy	-116.428206
Nuclear repulsion energy	64.356062

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3239	3108	29.16
2	A₁	3144	3017	1.98
3	A₁	3127	3000	20.19
4	A₁	1564	1501	2.03
5	A₁	1309	1256	0.30
6	A₁	1062	1019	0.10
7	A₁	442	424	0.02
8	A₂	792	760	0.00
9	A₂	567	544	0.00
10	B₁	1019	977	24.56
11	B₁	807	774	90.86
12	B₁	544	522	11.97
13	B₂	3235	3104	9.29
14	B₂	3138	3011	13.70
15	B₂	1533	1471	0.71
16	B₂	1463	1404	5.00
17	B₂	1184	1136	0.45
18	B₂	968	929	0.14

Atom	y (Å)	z (Å)
C1	0.000	0.448
H2	0.000	1.545
C3	1.238	-0.198
C4	-1.238	-0.198
H5	2.177	0.358
H6	-2.177	0.358
H7	1.311	-1.289
H8	-1.311	-1.289

	C1	H2	C3	C4	H5	H6	H7	H8
C1		1.0965	1.3968	1.3968	2.1789	2.1789	2.1761	2.1761
H2	1.0965		2.1379	2.1379	2.4796	2.4796	3.1220	3.1220
C3	1.3968	2.1379		2.4766	1.0908	3.4602	1.0933	2.7725
C4	1.3968	2.1379	2.4766		3.4602	1.0908	2.7725	1.0933
H5	2.1789	2.4796	1.0908	3.4602		4.3540	1.8605	3.8567
H6	2.1789	2.4796	3.4602	1.0908	4.3540		3.8567	1.8605
H7	2.1761	3.1220	1.0933	2.7725	1.8605	3.8567		2.6212
H8	2.1761	3.1220	2.7725	1.0933	3.8567	1.8605	2.6212

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

using model chemistry: CCD/6-31G

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS)

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	121.820	C1	C3	H7	121.352
C1	C4	H6	121.820	C1	C4	H8	121.352
H2	C1	C3	117.560	H2	C1	C4	117.560
C3	C1	C4	124.880	H5	C3	H7	116.828
H6	C4	H8	116.828

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3239	3108	29.31
2	A'	3235	3104	9.25
3	A'	3145	3017	1.73
4	A'	3138	3011	13.78
5	A'	3127	3001	20.26
6	A'	1564	1501	2.04
7	A'	1533	1471	0.71
8	A'	1463	1403	4.99
9	A'	1309	1256	0.30
10	A'	1184	1136	0.44
11	A'	1061	1018	0.11
12	A'	968	929	0.15
13	A'	442	424	0.02
14	A"	1018	977	24.58
15	A"	807	775	90.72
16	A"	792	760	0.18
17	A"	567	544	0.00
18	A"	545	523	11.91

Atom	x (Å)	y (Å)
C1	0.000	0.449
H2	-0.000	1.545
C3	-1.238	-0.198
C4	1.238	-0.197
H5	-2.177	0.357
H6	2.177	0.358
H7	-1.310	-1.289
H8	1.311	-1.288

	C1	H2	C3	C4	H5	H6	H7	H8
C1		1.0964	1.3971	1.3965	2.1794	2.1791	2.1760	2.1760
H2	1.0964		2.1381	2.1377	2.4804	2.4801	3.1220	3.1219
C3	1.3971	2.1381		2.4764	1.0908	3.4604	1.0932	2.7724
C4	1.3965	2.1377	2.4764		3.4602	1.0908	2.7719	1.0933
H5	2.1794	2.4804	1.0908	3.4602		4.3546	1.8605	3.8567
H6	2.1791	2.4801	3.4604	1.0908	4.3546		3.8562	1.8600
H7	2.1760	3.1220	1.0932	2.7719	1.8605	3.8562		2.6205
H8	2.1760	3.1219	2.7724	1.0933	3.8567	1.8600	2.6205

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	121.843	C1	C3	H7	121.328
C1	C4	H6	121.857	C1	C4	H8	121.368
H2	C1	C3	117.569	H2	C1	C4	117.569
C3	C1	C4	124.862	H5	C3	H7	116.830
H6	C4	H8	116.775

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

using model chemistry: CCD/6-31G

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS)

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