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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	-117.150565
Energy at 298.15K	-117.154830
HF Energy	-117.010419
Nuclear repulsion energy	64.993077

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3272	3272	23.85
2	A₁	3175	3175	1.10
3	A₁	3167	3167	20.49
4	A₁	1545	1545	3.26
5	A₁	1293	1293	0.85
6	A₁	1052	1052	0.10
7	A₁	434	434	0.04
8	A₂	773	773	0.00
9	A₂	560	560	0.00
10	B₁	1016	1016	26.06
11	B₁	795	795	87.56
12	B₁	536	536	18.95
13	B₂	3269	3269	6.93
14	B₂	3167	3167	11.59
15	B₂	1528	1528	1.08
16	B₂	1440	1440	7.06
17	B₂	1192	1192	0.07
18	B₂	952	952	0.07

Atom	y (Å)	z (Å)
C1	0.000	0.444
H2	0.000	1.531
C3	1.226	-0.196
C4	-1.226	-0.196
H5	2.154	0.358
H6	-2.154	0.358
H7	1.292	-1.278
H8	-1.292	-1.278

	C1	H2	C3	C4	H5	H6	H7	H8
C1		1.0874	1.3827	1.3827	2.1559	2.1559	2.1527	2.1527
H2	1.0874		2.1181	2.1181	2.4529	2.4529	3.0921	3.0921
C3	1.3827	2.1181		2.4512	1.0815	3.4250	1.0838	2.7403
C4	1.3827	2.1181	2.4512		3.4250	1.0815	2.7403	1.0838
H5	2.1559	2.4529	1.0815	3.4250		4.3085	1.8494	3.8150
H6	2.1559	2.4529	3.4250	1.0815	4.3085		3.8150	1.8494
H7	2.1527	3.0921	1.0838	2.7403	1.8494	3.8150		2.5842
H8	2.1527	3.0921	2.7403	1.0838	3.8150	1.8494	2.5842

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

using model chemistry: B2PLYP=FULL/6-311G*

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	121.583	C1	C3	H7	121.093
C1	C4	H6	121.583	C1	C4	H8	121.093
H2	C1	C3	117.577	H2	C1	C4	117.577
C3	C1	C4	124.846	H5	C3	H7	117.324
H6	C4	H8	117.324

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3271	3271	23.87
2	A'	3268	3268	6.95
3	A'	3174	3174	0.91
4	A'	3167	3167	20.49
5	A'	3166	3166	11.73
6	A'	1545	1545	3.27
7	A'	1528	1528	1.08
8	A'	1440	1440	7.06
9	A'	1293	1293	0.85
10	A'	1192	1192	0.07
11	A'	1052	1052	0.10
12	A'	952	952	0.07
13	A'	434	434	0.04
14	A"	1016	1016	26.06
15	A"	795	795	87.58
16	A"	773	773	0.01
17	A"	560	560	0.00
18	A"	537	537	18.93

	C1	H2	C3	C4	H5	H6	H7	H8
C1		1.0874	1.3828	1.3826	2.1561	2.1559	2.1525	2.1526
H2	1.0874		2.1184	2.1180	2.4534	2.4529	3.0922	3.0921
C3	1.3828	2.1184		2.4509	1.0816	3.4248	1.0838	2.7397
C4	1.3826	2.1180	2.4509		3.4249	1.0815	2.7393	1.0838
H5	2.1561	2.4534	1.0816	3.4249		4.3085	1.8497	3.8146
H6	2.1559	2.4529	3.4248	1.0815	4.3085		3.8141	1.8494
H7	2.1525	3.0922	1.0838	2.7393	1.8497	3.8141		2.5829
H8	2.1526	3.0921	2.7397	1.0838	3.8146	1.8494	2.5829

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	121.587	C1	C3	H7	121.067
C1	C4	H6	121.589	C1	C4	H8	121.093
H2	C1	C3	117.597	H2	C1	C4	117.581
C3	C1	C4	124.822	H5	C3	H7	117.346
H6	C4	H8	117.318

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

using model chemistry: B2PLYP=FULL/6-311G*

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS)

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