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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	-116.089751
Energy at 298.15K	-116.094085
HF Energy	-115.822177
Nuclear repulsion energy	64.664288

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3236	3147	18.95
2	A₁	3146	3058	2.14
3	A₁	3131	3045	12.77
4	A₁	1578	1535	2.33
5	A₁	1313	1277	0.19
6	A₁	1065	1035	0.23
7	A₁	455	442	0.00
8	A₂	800	778	0.00
9	A₂	575	559	0.00
10	B₁	1033	1004	23.07
11	B₁	818	795	88.86
12	B₁	549	534	13.94
13	B₂	3232	3142	6.30
14	B₂	3139	3052	9.32
15	B₂	1544	1501	1.41
16	B₂	1473	1432	4.43
17	B₂	1150	1118	0.32
18	B₂	983	956	0.34

Atom	y (Å)	z (Å)
C1	0.000	0.448
H2	0.000	1.540
C3	1.231	-0.197
C4	-1.231	-0.197
H5	2.167	0.356
H6	-2.167	0.356
H7	1.299	-1.285
H8	-1.299	-1.285

	C1	H2	C3	C4	H5	H6	H7	H8
C1		1.0926	1.3897	1.3897	2.1689	2.1689	2.1653	2.1653
H2	1.0926		2.1295	2.1295	2.4696	2.4696	3.1094	3.1094
C3	1.3897	2.1295		2.4617	1.0873	3.4425	1.0896	2.7533
C4	1.3897	2.1295	2.4617		3.4425	1.0873	2.7533	1.0896
H5	2.1689	2.4696	1.0873	3.4425		4.3339	1.8562	3.8343
H6	2.1689	2.4696	3.4425	1.0873	4.3339		3.8343	1.8562
H7	2.1653	3.1094	1.0896	2.7533	1.8562	3.8343		2.5972
H8	2.1653	3.1094	2.7533	1.0896	3.8343	1.8562	2.5972

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

using model chemistry: CCD/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	121.761	C1	C3	H7	121.228
C1	C4	H6	121.761	C1	C4	H8	121.228
H2	C1	C3	117.662	H2	C1	C4	117.662
C3	C1	C4	124.677	H5	C3	H7	117.011
H6	C4	H8	117.011

	C1	H2	C3	C4	H5	H6	H7	H8
C1		1.0925	1.3901	1.3892	2.1694	2.1689	2.1652	2.1652
H2	1.0925		2.1299	2.1291	2.4703	2.4698	3.1094	3.1092
C3	1.3901	2.1299		2.4615	1.0873	3.4427	1.0895	2.7533
C4	1.3892	2.1291	2.4615		3.4424	1.0873	2.7526	1.0896
H5	2.1694	2.4703	1.0873	3.4424		4.3343	1.8564	3.8343
H6	2.1689	2.4698	3.4427	1.0873	4.3343		3.8337	1.8557
H7	2.1652	3.1094	1.0895	2.7526	1.8564	3.8337		2.5966
H8	2.1652	3.1092	2.7533	1.0896	3.8343	1.8557	2.5966

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	121.770	C1	C3	H7	121.195
C1	C4	H6	121.792	C1	C4	H8	121.254
H2	C1	C3	117.671	H2	C1	C4	117.668
C3	C1	C4	124.661	H5	C3	H7	117.035
H6	C4	H8	116.954

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

using model chemistry: CCD/3-21G

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS)

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