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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	-117.009121
Energy at 298.15K	-117.013451
HF Energy	-116.512425
Nuclear repulsion energy	65.243597

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3285	3144	9.89
2	A₁	3190	3053	0.45
3	A₁	3181	3045	10.73
4	A₁	1550	1484	2.74
5	A₁	1303	1247	1.31
6	A₁	1060	1015	0.00
7	A₁	430	411	0.25
8	A₂	826	790	0.00
9	A₂	574	549	0.00
10	B₁	1043	998	23.81
11	B₁	848	812	75.04
12	B₁	548	525	16.73
13	B₂	3282	3141	3.14
14	B₂	3178	3042	7.19
15	B₂	1518	1453	0.60
16	B₂	1431	1370	6.16
17	B₂	1146	1097	0.20
18	B₂	942	902	0.00

Atom	y (Å)	z (Å)
C1	0.000	0.445
H2	0.000	1.529
C3	1.219	-0.197
C4	-1.219	-0.197
H5	2.146	0.356
H6	-2.146	0.356
H7	1.276	-1.276
H8	-1.276	-1.276

	C1	H2	C3	C4	H5	H6	H7	H8
C1		1.0839	1.3775	1.3775	2.1473	2.1473	2.1430	2.1430
H2	1.0839		2.1127	2.1127	2.4451	2.4451	3.0821	3.0821
C3	1.3775	2.1127		2.4377	1.0791	3.4095	1.0813	2.7187
C4	1.3775	2.1127	2.4377		3.4095	1.0791	2.7187	1.0813
H5	2.1473	2.4451	1.0791	3.4095		4.2910	1.8497	3.7913
H6	2.1473	2.4451	3.4095	1.0791	4.2910		3.7913	1.8497
H7	2.1430	3.0821	1.0813	2.7187	1.8497	3.7913		2.5524
H8	2.1430	3.0821	2.7187	1.0813	3.7913	1.8497	2.5524

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

using model chemistry: CCD/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	121.408	C1	C3	H7	120.806
C1	C4	H6	121.408	C1	C4	H8	120.806
H2	C1	C3	117.767	H2	C1	C4	117.767
C3	C1	C4	124.465	H5	C3	H7	117.786
H6	C4	H8	117.786

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3285	3144	9.92
2	A'	3282	3141	3.14
3	A'	3190	3053	0.58
4	A'	3181	3045	10.56
5	A'	3178	3041	7.21
6	A'	1550	1484	2.75
7	A'	1518	1453	0.59
8	A'	1431	1370	6.22
9	A'	1304	1247	1.32
10	A'	1146	1097	0.19
11	A'	1061	1015	0.00
12	A'	943	902	0.00
13	A'	430	411	0.25
14	A"	1043	998	23.80
15	A"	848	812	75.02
16	A"	826	790	0.04
17	A"	574	549	0.00
18	A"	549	525	16.72

	C1	H2	C3	C4	H5	H6	H7	H8
C1		1.0839	1.3777	1.3772	2.1476	2.1471	2.1427	2.1428
H2	1.0839		2.1132	2.1124	2.4458	2.4448	3.0821	3.0819
C3	1.3777	2.1132		2.4374	1.0792	3.4093	1.0813	2.7182
C4	1.3772	2.1124	2.4374		3.4093	1.0791	2.7176	1.0813
H5	2.1476	2.4458	1.0792	3.4093		4.2910	1.8502	3.7909
H6	2.1471	2.4448	3.4093	1.0791	4.2910		3.7902	1.8497
H7	2.1427	3.0821	1.0813	2.7176	1.8502	3.7902		2.5510
H8	2.1428	3.0819	2.7182	1.0813	3.7909	1.8497	2.5510

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	121.410	C1	C3	H7	120.766
C1	C4	H6	121.410	C1	C4	H8	120.813
H2	C1	C3	117.792	H2	C1	C4	117.764
C3	C1	C4	124.444	H5	C3	H7	117.823
H6	C4	H8	117.777

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

using model chemistry: CCD/aug-cc-pVTZ

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS)

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