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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	-116.904253
Energy at 298.15K	-116.908555
HF Energy	-116.478434
Nuclear repulsion energy	64.471470

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A₁	3285	3176
2	A₁	3183	3078
3	A₁	3174	3069
4	A₁	1533	1482
5	A₁	1289	1247
6	A₁	1052	1018
7	A₁	428	413
8	A₂	796	770
9	A₂	583	564
10	B₁	1043	1008
11	B₁	808	781
12	B₁	551	532
13	B₂	3282	3173
14	B₂	3170	3066
15	B₂	1500	1451
16	B₂	1409	1362
17	B₂	1154	1116
18	B₂	935	904

Atom	y (Å)	z (Å)
C1	0.000	0.450
H2	0.000	1.551
C3	1.232	-0.199
C4	-1.232	-0.199
H5	2.172	0.361
H6	-2.172	0.361
H7	1.288	-1.295
H8	-1.288	-1.295

	C1	H2	C3	C4	H5	H6	H7	H8
C1		1.1001	1.3923	1.3923	2.1743	2.1743	2.1692	2.1692
H2	1.1001		2.1395	2.1395	2.4766	2.4766	3.1234	3.1234
C3	1.3923	2.1395		2.4633	1.0950	3.4499	1.0975	2.7477
C4	1.3923	2.1395	2.4633		3.4499	1.0950	2.7477	1.0975
H5	2.1743	2.4766	1.0950	3.4499		4.3449	1.8777	3.8365
H6	2.1743	2.4766	3.4499	1.0950	4.3449		3.8365	1.8777
H7	2.1692	3.1234	1.0975	2.7477	1.8777	3.8365		2.5760
H8	2.1692	3.1234	2.7477	1.0975	3.8365	1.8777	2.5760

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

using model chemistry: MP4/cc-pVDZ

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	121.427	C1	C3	H7	120.741
C1	C4	H6	121.427	C1	C4	H8	120.741
H2	C1	C3	117.797	H2	C1	C4	117.797
C3	C1	C4	124.405	H5	C3	H7	117.832
H6	C4	H8	117.832

	C1	H2	C3	C4	H5	H6	H7	H8
C1		1.1001	1.3922	1.3925	2.1748	2.1742	2.1686	2.1694
H2	1.1001		2.1397	2.1391	2.4777	2.4755	3.1232	3.1231
C3	1.3922	2.1397		2.4635	1.0954	3.4499	1.0975	2.7484
C4	1.3925	2.1391	2.4635		3.4506	1.0950	2.7474	1.0974
H5	2.1748	2.4777	1.0954	3.4506		4.3453	1.8781	3.8375
H6	2.1742	2.4755	3.4499	1.0950	4.3453		3.8360	1.8777
H7	2.1686	3.1232	1.0975	2.7474	1.8781	3.8360		2.5762
H8	2.1694	3.1231	2.7484	1.0974	3.8375	1.8777	2.5762

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	121.455	C1	C3	H7	120.702
C1	C4	H6	121.402	C1	C4	H8	120.759
H2	C1	C3	117.827	H2	C1	C4	117.749
C3	C1	C4	124.424	H5	C3	H7	117.843
H6	C4	H8	117.839

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

using model chemistry: MP4/cc-pVDZ

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS)

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