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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	-117.032353
Energy at 298.15K	-117.036627
HF Energy	-116.511496
Nuclear repulsion energy	64.913351

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A₁	3257	3174
2	A₁	3164	3085
3	A₁	3156	3076
4	A₁	1533	1495
5	A₁	1277	1245
6	A₁	1039	1013
7	A₁	428	417
8	A₂	786	766
9	A₂	560	546
10	B₁	1011	986
11	B₁	802	782
12	B₁	534	520
13	B₂	3253	3171
14	B₂	3153	3074
15	B₂	1518	1480
16	B₂	1423	1387
17	B₂	1185	1156
18	B₂	939	916

Atom	y (Å)	z (Å)
C1	0.000	0.450
H2	0.000	1.536
C3	1.226	-0.199
C4	-1.226	-0.199
H5	2.156	0.353
H6	-2.156	0.353
H7	1.278	-1.281
H8	-1.278	-1.281

	C1	H2	C3	C4	H5	H6	H7	H8
C1		1.0857	1.3872	1.3872	2.1579	2.1579	2.1515	2.1515
H2	1.0857		2.1241	2.1241	2.4589	2.4589	3.0929	3.0929
C3	1.3872	2.1241		2.4521	1.0811	3.4265	1.0833	2.7276
C4	1.3872	2.1241	2.4521		3.4265	1.0811	2.7276	1.0833
H5	2.1579	2.4589	1.0811	3.4265		4.3114	1.8548	3.8024
H6	2.1579	2.4589	3.4265	1.0811	4.3114		3.8024	1.8548
H7	2.1515	3.0929	1.0833	2.7276	1.8548	3.8024		2.5556
H8	2.1515	3.0929	2.7276	1.0833	3.8024	1.8548	2.5556

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

using model chemistry: CCSD(T)/cc-pVTZ

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	121.420	C1	C3	H7	120.629
C1	C4	H6	121.420	C1	C4	H8	120.629
H2	C1	C3	117.891	H2	C1	C4	117.891
C3	C1	C4	124.219	H5	C3	H7	117.952
H6	C4	H8	117.952

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3253	3171
2	A'	3249	3167
3	A'	3158	3078
4	A'	3149	3070
5	A'	3146	3067
6	A'	1526	1487
7	A'	1513	1475
8	A'	1418	1383
9	A'	1273	1241
10	A'	1179	1149
11	A'	1034	1008
12	A'	926	903
13	A'	415	404
14	A"	1000	975
15	A"	798	778
16	A"	776	756
17	A"	544	530
18	A"	524	511

Atom	x (Å)	y (Å)
C1	0.000	0.451
H2	-0.000	1.537
C3	-1.226	-0.199
C4	1.226	-0.199
H5	-2.156	0.351
H6	2.156	0.352
H7	-1.277	-1.281
H8	1.277	-1.281

	C1	H2	C3	C4	H5	H6	H7	H8
C1		1.0859	1.3871	1.3871	2.1587	2.1583	2.1520	2.1519
H2	1.0859		2.1246	2.1248	2.4606	2.4603	3.0938	3.0939
C3	1.3871	2.1246		2.4512	1.0812	3.4262	1.0836	2.7265
C4	1.3871	2.1248	2.4512		3.4264	1.0812	2.7269	1.0836
H5	2.1587	2.4606	1.0812	3.4264		4.3124	1.8541	3.8016
H6	2.1583	2.4603	3.4262	1.0812	4.3124		3.8019	1.8548
H7	2.1520	3.0938	1.0836	2.7269	1.8541	3.8019		2.5542
H8	2.1519	3.0939	2.7265	1.0836	3.8016	1.8548	2.5542

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	121.490	C1	C3	H7	120.663
C1	C4	H6	121.451	C1	C4	H8	120.637
H2	C1	C3	117.916	H2	C1	C4	117.938
C3	C1	C4	124.147	H5	C3	H7	117.847
H6	C4	H8	117.912

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

using model chemistry: CCSD(T)/cc-pVTZ

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS)

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