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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	-116.848054
Energy at 298.15K	-116.852373
HF Energy	-116.489438
Nuclear repulsion energy	65.051203

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3331	3094	20.02
2	A₁	3237	3008	0.98
3	A₁	3228	2999	16.83
4	A₁	1577	1465	3.62
5	A₁	1319	1225	0.59
6	A₁	1070	994	0.17
7	A₁	444	412	0.05
8	A₂	789	733	0.00
9	A₂	578	537	0.00
10	B₁	1035	961	29.09
11	B₁	808	751	92.70
12	B₁	552	513	18.24
13	B₂	3328	3092	5.86
14	B₂	3224	2995	11.61
15	B₂	1551	1441	0.61
16	B₂	1463	1360	8.69
17	B₂	1172	1089	0.42
18	B₂	970	901	0.18

Atom	y (Å)	z (Å)
C1	0.000	0.446
H2	0.000	1.531
C3	1.224	-0.197
C4	-1.224	-0.197
H5	2.152	0.355
H6	-2.152	0.355
H7	1.288	-1.277
H8	-1.288	-1.277

	C1	H2	C3	C4	H5	H6	H7	H8
C1		1.0853	1.3824	1.3824	2.1537	2.1537	2.1512	2.1512
H2	1.0853		2.1176	2.1176	2.4521	2.4521	3.0895	3.0895
C3	1.3824	2.1176		2.4476	1.0799	3.4205	1.0819	2.7344
C4	1.3824	2.1176	2.4476		3.4205	1.0799	2.7344	1.0819
H5	2.1537	2.4521	1.0799	3.4205		4.3036	1.8466	3.8077
H6	2.1537	2.4521	3.4205	1.0799	4.3036		3.8077	1.8466
H7	2.1512	3.0895	1.0819	2.7344	1.8466	3.8077		2.5765
H8	2.1512	3.0895	2.7344	1.0819	3.8077	1.8466	2.5765

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

using model chemistry: CID/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	121.525	C1	C3	H7	121.128
C1	C4	H6	121.525	C1	C4	H8	121.128
H2	C1	C3	117.714	H2	C1	C4	117.714
C3	C1	C4	124.572	H5	C3	H7	117.346
H6	C4	H8	117.346

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3330	3094	20.04
2	A'	3327	3091	5.86
3	A'	3237	3008	1.12
4	A'	3227	2998	16.64
5	A'	3224	2995	11.61
6	A'	1577	1466	3.64
7	A'	1551	1441	0.61
8	A'	1463	1360	8.71
9	A'	1319	1225	0.59
10	A'	1172	1089	0.42
11	A'	1071	995	0.17
12	A'	970	901	0.18
13	A'	444	413	0.05
14	A"	1035	961	29.10
15	A"	808	751	92.65
16	A"	790	734	0.07
17	A"	578	537	0.00
18	A"	552	513	18.24

	C1	H2	C3	C4	H5	H6	H7	H8
C1		1.0853	1.3826	1.3821	2.1540	2.1535	2.1510	2.1510
H2	1.0853		2.1181	2.1175	2.4528	2.4522	3.0896	3.0895
C3	1.3826	2.1181		2.4471	1.0800	3.4202	1.0819	2.7335
C4	1.3821	2.1175	2.4471		3.4201	1.0799	2.7330	1.0819
H5	2.1540	2.4528	1.0800	3.4201		4.3036	1.8470	3.8069
H6	2.1535	2.4522	3.4202	1.0799	4.3036		3.8064	1.8466
H7	2.1510	3.0896	1.0819	2.7330	1.8470	3.8064		2.5746
H8	2.1510	3.0895	2.7335	1.0819	3.8069	1.8466	2.5746

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	121.529	C1	C3	H7	121.093
C1	C4	H6	121.532	C1	C4	H8	121.130
H2	C1	C3	117.739	H2	C1	C4	117.727
C3	C1	C4	124.534	H5	C3	H7	117.378
H6	C4	H8	117.338

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

using model chemistry: CID/6-311G*

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS)

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