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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	-116.099518
Energy at 298.15K	-116.103848
HF Energy	-115.822121
Nuclear repulsion energy	64.640526

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A₁	3232	3164
2	A₁	3138	3071
3	A₁	3122	3056
4	A₁	1574	1540
5	A₁	1311	1284
6	A₁	1064	1041
7	A₁	451	441
8	A₂	798	781
9	A₂	576	564
10	B₁	1039	1017
11	B₁	817	799
12	B₁	551	539
13	B₂	3228	3160
14	B₂	3131	3065
15	B₂	1540	1507
16	B₂	1466	1435
17	B₂	1143	1118
18	B₂	979	958

Atom	y (Å)	z (Å)
C1	0.000	0.448
H2	0.000	1.542
C3	1.231	-0.198
C4	-1.231	-0.198
H5	2.168	0.355
H6	-2.168	0.355
H7	1.297	-1.286
H8	-1.297	-1.286

	C1	H2	C3	C4	H5	H6	H7	H8
C1		1.0934	1.3902	1.3902	2.1697	2.1697	2.1653	2.1653
H2	1.0934		2.1308	2.1308	2.4710	2.4710	3.1105	3.1105
C3	1.3902	2.1308		2.4623	1.0876	3.4436	1.0901	2.7524
C4	1.3902	2.1308	2.4623		3.4436	1.0876	2.7524	1.0901
H5	2.1697	2.4710	1.0876	3.4436		4.3354	1.8578	3.8337
H6	2.1697	2.4710	3.4436	1.0876	4.3354		3.8337	1.8578
H7	2.1653	3.1105	1.0901	2.7524	1.8578	3.8337		2.5940
H8	2.1653	3.1105	2.7524	1.0901	3.8337	1.8578	2.5940

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

using model chemistry: MP4=FULL/3-21G

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	121.764	C1	C3	H7	121.139
C1	C4	H6	121.764	C1	C4	H8	121.139
H2	C1	C3	117.677	H2	C1	C4	117.677
C3	C1	C4	124.647	H5	C3	H7	117.097
H6	C4	H8	117.097

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3233	3164
2	A'	3227	3159
3	A'	3139	3072
4	A'	3132	3066
5	A'	3125	3058
6	A'	1575	1541
7	A'	1540	1507
8	A'	1466	1435
9	A'	1311	1283
10	A'	1142	1118
11	A'	1063	1041
12	A'	979	958
13	A'	450	440
14	A"	1037	1015
15	A"	817	800
16	A"	797	780
17	A"	573	561
18	A"	550	538

	C1	H2	C3	C4	H5	H6	H7	H8
C1		1.0931	1.3902	1.3905	2.1704	2.1698	2.1649	2.1659
H2	1.0931		2.1309	2.1303	2.4725	2.4702	3.1103	3.1103
C3	1.3902	2.1309		2.4625	1.0878	3.4436	1.0900	2.7534
C4	1.3905	2.1303	2.4625		3.4444	1.0875	2.7521	1.0899
H5	2.1704	2.4725	1.0878	3.4444		4.3362	1.8574	3.8350
H6	2.1698	2.4702	3.4436	1.0875	4.3362		3.8334	1.8572
H7	2.1649	3.1103	1.0900	2.7521	1.8574	3.8334		2.5948
H8	2.1659	3.1103	2.7534	1.0899	3.8350	1.8572	2.5948

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	121.824	C1	C3	H7	121.120
C1	C4	H6	121.754	C1	C4	H8	121.189
H2	C1	C3	117.713	H2	C1	C4	117.637
C3	C1	C4	124.650	H5	C3	H7	117.055
H6	C4	H8	117.057

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

using model chemistry: MP4=FULL/3-21G

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS)

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