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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	-117.089358
Energy at 298.15K	-117.093659
HF Energy	-116.512336
Nuclear repulsion energy	65.379381

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A₁	3256	3156
2	A₁	3174	3077
3	A₁	3155	3058
4	A₁	1536	1489
5	A₁	1296	1256
6	A₁	1056	1024
7	A₁	421	408
8	A₂	821	796
9	A₂	545	528
10	B₁	1060	1027
11	B₁	865	839
12	B₁	546	529
13	B₂	3251	3151
14	B₂	3161	3064
15	B₂	1510	1464
16	B₂	1417	1374
17	B₂	1146	1110
18	B₂	922	893

Atom	y (Å)	z (Å)
C1	0.000	0.444
H2	0.000	1.526
C3	1.216	-0.196
C4	-1.216	-0.196
H5	2.142	0.356
H6	-2.142	0.356
H7	1.271	-1.275
H8	-1.271	-1.275

	C1	H2	C3	C4	H5	H6	H7	H8
C1		1.0826	1.3739	1.3739	2.1438	2.1438	2.1375	2.1375
H2	1.0826		2.1081	2.1081	2.4407	2.4407	3.0759	3.0759
C3	1.3739	2.1081		2.4322	1.0779	3.4032	1.0804	2.7114
C4	1.3739	2.1081	2.4322		3.4032	1.0779	2.7114	1.0804
H5	2.1438	2.4407	1.0779	3.4032		4.2840	1.8487	3.7830
H6	2.1438	2.4407	3.4032	1.0779	4.2840		3.7830	1.8487
H7	2.1375	3.0759	1.0804	2.7114	1.8487	3.7830		2.5427
H8	2.1375	3.0759	2.7114	1.0804	3.7830	1.8487	2.5427

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

using model chemistry: MP4=FULL/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	121.470	C1	C3	H7	120.663
C1	C4	H6	121.470	C1	C4	H8	120.663
H2	C1	C3	117.732	H2	C1	C4	117.732
C3	C1	C4	124.537	H5	C3	H7	117.867
H6	C4	H8	117.867

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

using model chemistry: MP4=FULL/aug-cc-pVTZ

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS)

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