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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	-116.883918
Energy at 298.15K	-116.888118
HF Energy	-116.467429
Nuclear repulsion energy	64.651286

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A₁	3262	3166
2	A₁	3169	3076
3	A₁	3155	3063
4	A₁	1549	1503
5	A₁	1293	1255
6	A₁	1049	1018
7	A₁	427	415
8	A₂	748	726
9	A₂	543	527
10	B₁	989	960
11	B₁	765	742
12	B₁	526	511
13	B₂	3260	3165
14	B₂	3161	3069
15	B₂	1534	1489
16	B₂	1440	1398
17	B₂	1205	1170
18	B₂	947	920

Atom	y (Å)	z (Å)
C1	0.000	0.451
H2	0.000	1.544
C3	1.230	-0.198
C4	-1.230	-0.198
H5	2.167	0.353
H6	-2.167	0.353
H7	1.291	-1.286
H8	-1.291	-1.286

	C1	H2	C3	C4	H5	H6	H7	H8
C1		1.0928	1.3908	1.3908	2.1694	2.1694	2.1642	2.1642
H2	1.0928		2.1325	2.1325	2.4727	2.4727	3.1104	3.1104
C3	1.3908	2.1325		2.4599	1.0874	3.4415	1.0894	2.7456
C4	1.3908	2.1325	2.4599		3.4415	1.0874	2.7456	1.0894
H5	2.1694	2.4727	1.0874	3.4415		4.3343	1.8585	3.8270
H6	2.1694	2.4727	3.4415	1.0874	4.3343		3.8270	1.8585
H7	2.1642	3.1104	1.0894	2.7456	1.8585	3.8270		2.5821
H8	2.1642	3.1104	2.7456	1.0894	3.8270	1.8585	2.5821

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

using model chemistry: CCSD(T)=FULL/6-31G*

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	121.704	C1	C3	H7	121.043
C1	C4	H6	121.704	C1	C4	H8	121.043
H2	C1	C3	117.828	H2	C1	C4	117.828
C3	C1	C4	124.344	H5	C3	H7	117.253
H6	C4	H8	117.253

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3262	3167
2	A'	3259	3163
3	A'	3169	3077
4	A'	3162	3069
5	A'	3157	3064
6	A'	1550	1505
7	A'	1533	1488
8	A'	1441	1399
9	A'	1293	1255
10	A'	1204	1169
11	A'	1049	1018
12	A'	948	920
13	A'	427	415
14	A"	988	959
15	A"	764	741
16	A"	749	727
17	A"	546	530
18	A"	528	512

	C1	H2	C3	C4	H5	H6	H7	H8
C1		1.0927	1.3908	1.3908	2.1703	2.1691	2.1637	2.1645
H2	1.0927		2.1331	2.1321	2.4751	2.4718	3.1104	3.1102
C3	1.3908	2.1331		2.4595	1.0875	3.4411	1.0893	2.7455
C4	1.3908	2.1321	2.4595		3.4420	1.0874	2.7443	1.0893
H5	2.1703	2.4751	1.0875	3.4420		4.3349	1.8582	3.8272
H6	2.1691	2.4718	3.4411	1.0874	4.3349		3.8256	1.8584
H7	2.1637	3.1104	1.0893	2.7443	1.8582	3.8256		2.5809
H8	2.1645	3.1102	2.7455	1.0893	3.8272	1.8584	2.5809

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	121.780	C1	C3	H7	121.005
C1	C4	H6	121.677	C1	C4	H8	121.075
H2	C1	C3	117.892	H2	C1	C4	117.799
C3	C1	C4	124.309	H5	C3	H7	117.215
H6	C4	H8	117.249

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

using model chemistry: CCSD(T)=FULL/6-31G*

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS)

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