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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	-117.032902
Energy at 298.15K	-117.037173
HF Energy	-116.512340
Nuclear repulsion energy	65.146604

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A₁	3263	3176
2	A₁	3160	3075
3	A₁	3152	3067
4	A₁	1525	1485
5	A₁	1290	1256
6	A₁	1051	1022
7	A₁	417	405
8	A₂	808	786
9	A₂	547	533
10	B₁	1038	1010
11	B₁	846	823
12	B₁	530	515
13	B₂	3262	3174
14	B₂	3152	3068
15	B₂	1498	1458
16	B₂	1411	1373
17	B₂	1140	1109
18	B₂	923	898

Atom	y (Å)	z (Å)
C1	0.000	0.446
H2	0.000	1.533
C3	1.220	-0.197
C4	-1.220	-0.197
H5	2.149	0.356
H6	-2.149	0.356
H7	1.274	-1.279
H8	-1.274	-1.279

	C1	H2	C3	C4	H5	H6	H7	H8
C1		1.0868	1.3794	1.3794	2.1507	2.1507	2.1449	2.1449
H2	1.0868		2.1171	2.1171	2.4499	2.4499	3.0875	3.0875
C3	1.3794	2.1171		2.4404	1.0809	3.4141	1.0836	2.7190
C4	1.3794	2.1171	2.4404		3.4141	1.0809	2.7190	1.0836
H5	2.1507	2.4499	1.0809	3.4141		4.2976	1.8547	3.7936
H6	2.1507	2.4499	3.4141	1.0809	4.2976		3.7936	1.8547
H7	2.1449	3.0875	1.0836	2.7190	1.8547	3.7936		2.5483
H8	2.1449	3.0875	2.7190	1.0836	3.7936	1.8547	2.5483

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

using model chemistry: MP4/aug-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	121.418	C1	C3	H7	120.648
C1	C4	H6	121.418	C1	C4	H8	120.648
H2	C1	C3	117.796	H2	C1	C4	117.796
C3	C1	C4	124.408	H5	C3	H7	117.934
H6	C4	H8	117.934

	hartrees
Energy at 0K	-117.032901
Energy at 298.15K	-117.037230
HF Energy	-116.512333
Nuclear repulsion energy	65.142778

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3263	3176
2	A'	3260	3173
3	A'	3163	3079
4	A'	3155	3071
5	A'	3153	3069
6	A'	1535	1494
7	A'	1504	1463
8	A'	1415	1377
9	A'	1296	1261
10	A'	1146	1115
11	A'	1056	1027
12	A'	934	909
13	A'	431	419
14	A"	1042	1014
15	A"	842	820
16	A"	825	803
17	A"	580	564
18	A"	551	536

	C1	H2	C3	C4	H5	H6	H7	H8
C1		1.0866	1.3791	1.3796	2.1506	2.1517	2.1456	2.1455
H2	1.0866		2.1172	2.1163	2.4507	2.4498	3.0881	3.0872
C3	1.3791	2.1172		2.4407	1.0810	3.4150	1.0837	2.7198
C4	1.3796	2.1163	2.4407		3.4145	1.0813	2.7207	1.0839
H5	2.1506	2.4507	1.0810	3.4145		4.2986	1.8540	3.7945
H6	2.1517	2.4498	3.4150	1.0813	4.2986		3.7957	1.8548
H7	2.1456	3.0881	1.0837	2.7207	1.8540	3.7957		2.5506
H8	2.1455	3.0872	2.7198	1.0839	3.7945	1.8548	2.5506

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	121.426	C1	C3	H7	120.728
C1	C4	H6	121.469	C1	C4	H8	120.651
H2	C1	C3	117.850	H2	C1	C4	117.718
C3	C1	C4	124.432	H5	C3	H7	117.846
H6	C4	H8	117.880

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

using model chemistry: MP4/aug-cc-pVTZ

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS)

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