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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	-117.168111
Energy at 298.15K	-117.172388
HF Energy	-117.019203
Nuclear repulsion energy	65.013427

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3270	3270	18.55
2	A₁	3172	3172	1.01
3	A₁	3165	3165	17.36
4	A₁	1533	1533	2.93
5	A₁	1284	1284	0.92
6	A₁	1047	1047	0.05
7	A₁	430	430	0.07
8	A₂	783	783	0.00
9	A₂	561	561	0.00
10	B₁	1021	1021	24.38
11	B₁	804	804	77.12
12	B₁	535	535	16.03
13	B₂	3268	3268	5.26
14	B₂	3164	3164	8.26
15	B₂	1516	1516	0.92
16	B₂	1429	1429	6.46
17	B₂	1189	1189	0.08
18	B₂	941	941	0.04

Atom	y (Å)	z (Å)
C1	0.000	0.444
H2	0.000	1.531
C3	1.225	-0.197
C4	-1.225	-0.197
H5	2.153	0.359
H6	-2.153	0.359
H7	1.287	-1.278
H8	-1.287	-1.278

	C1	H2	C3	C4	H5	H6	H7	H8
C1		1.0868	1.3826	1.3826	2.1547	2.1547	2.1506	2.1506
H2	1.0868		2.1180	2.1180	2.4516	2.4516	3.0904	3.0904
C3	1.3826	2.1180		2.4501	1.0813	3.4234	1.0835	2.7355
C4	1.3826	2.1180	2.4501		3.4234	1.0813	2.7355	1.0835
H5	2.1547	2.4516	1.0813	3.4234		4.3059	1.8516	3.8100
H6	2.1547	2.4516	3.4234	1.0813	4.3059		3.8100	1.8516
H7	2.1506	3.0904	1.0835	2.7355	1.8516	3.8100		2.5750
H8	2.1506	3.0904	2.7355	1.0835	3.8100	1.8516	2.5750

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	121.492	C1	C3	H7	120.921
C1	C4	H6	121.492	C1	C4	H8	120.921
H2	C1	C3	117.619	H2	C1	C4	117.619
C3	C1	C4	124.763	H5	C3	H7	117.587
H6	C4	H8	117.587

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3270	3270	18.46
2	A'	3268	3268	5.29
3	A'	3171	3171	0.94
4	A'	3164	3164	17.23
5	A'	3164	3164	8.45
6	A'	1533	1533	2.96
7	A'	1516	1516	0.91
8	A'	1429	1429	6.47
9	A'	1285	1285	0.93
10	A'	1189	1189	0.08
11	A'	1047	1047	0.05
12	A'	942	942	0.04
13	A'	431	431	0.08
14	A"	1021	1021	24.37
15	A"	804	804	77.10
16	A"	783	783	0.01
17	A"	561	561	0.00
18	A"	536	536	16.09

Atom	x (Å)	y (Å)
C1	0.000	0.445
H2	0.000	1.532
C3	-1.225	-0.197
C4	1.225	-0.196
H5	-2.153	0.358
H6	2.153	0.358
H7	-1.286	-1.279
H8	1.286	-1.278

	C1	H2	C3	C4	H5	H6	H7	H8
C1		1.0868	1.3828	1.3825	2.1548	2.1546	2.1502	2.1503
H2	1.0868		2.1185	2.1180	2.4522	2.4516	3.0904	3.0903
C3	1.3828	2.1185		2.4497	1.0814	3.4231	1.0835	2.7343
C4	1.3825	2.1180	2.4497		3.4231	1.0813	2.7339	1.0836
H5	2.1548	2.4522	1.0814	3.4231		4.3059	1.8522	3.8088
H6	2.1546	2.4516	3.4231	1.0813	4.3059		3.8084	1.8519
H7	2.1502	3.0904	1.0835	2.7339	1.8522	3.8084		2.5721
H8	2.1503	3.0903	2.7343	1.0836	3.8088	1.8519	2.5721

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	121.488	C1	C3	H7	120.864
C1	C4	H6	121.490	C1	C4	H8	120.889
H2	C1	C3	117.648	H2	C1	C4	117.629
C3	C1	C4	124.723	H5	C3	H7	117.648
H6	C4	H8	117.621

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)