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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	-116.941468
Energy at 298.15K	-116.945704
HF Energy	-116.482415
Nuclear repulsion energy	64.208262

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A₁	3255	3161
2	A₁	3162	3070
3	A₁	3148	3058
4	A₁	1514	1471
5	A₁	1261	1225
6	A₁	1027	998
7	A₁	420	408
8	A₂	779	757
9	A₂	548	532
10	B₁	985	957
11	B₁	794	771
12	B₁	526	511
13	B₂	3252	3158
14	B₂	3145	3054
15	B₂	1506	1463
16	B₂	1406	1366
17	B₂	1186	1152
18	B₂	922	896

Atom	y (Å)	z (Å)
C1	0.000	0.455
H2	0.000	1.553
C3	1.239	-0.201
C4	-1.239	-0.201
H5	2.179	0.359
H6	-2.179	0.359
H7	1.295	-1.295
H8	-1.295	-1.295

	C1	H2	C3	C4	H5	H6	H7	H8
C1		1.0985	1.4018	1.4018	2.1809	2.1809	2.1770	2.1770
H2	1.0985		2.1475	2.1475	2.4847	2.4847	3.1291	3.1291
C3	1.4018	2.1475		2.4781	1.0937	3.4633	1.0961	2.7600
C4	1.4018	2.1475	2.4781		3.4633	1.0937	2.7600	1.0961
H5	2.1809	2.4847	1.0937	3.4633		4.3575	1.8757	3.8472
H6	2.1809	2.4847	3.4633	1.0937	4.3575		3.8472	1.8757
H7	2.1770	3.1291	1.0961	2.7600	1.8757	3.8472		2.5893
H8	2.1770	3.1291	2.7600	1.0961	3.8472	1.8757	2.5893

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

using model chemistry: CCSD(T)=FULL/aug-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	121.346	C1	C3	H7	120.790
C1	C4	H6	121.346	C1	C4	H8	120.790
H2	C1	C3	117.883	H2	C1	C4	117.883
C3	C1	C4	124.234	H5	C3	H7	117.864
H6	C4	H8	117.864

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3254	3160
2	A'	3249	3155
3	A'	3158	3067
4	A'	3145	3055
5	A'	3141	3051
6	A'	1509	1466
7	A'	1502	1459
8	A'	1404	1363
9	A'	1258	1221
10	A'	1181	1147
11	A'	1024	995
12	A'	913	887
13	A'	411	399
14	A"	978	949
15	A"	793	770
16	A"	769	747
17	A"	531	516
18	A"	517	502

	C1	H2	C3	C4	H5	H6	H7	H8
C1		1.0986	1.4017	1.4019	2.1809	2.1803	2.1771	2.1779
H2	1.0986		2.1477	2.1473	2.4847	2.4832	3.1293	3.1295
C3	1.4017	2.1477		2.4784	1.0940	3.4631	1.0960	2.7620
C4	1.4019	2.1473	2.4784		3.4636	1.0938	2.7606	1.0960
H5	2.1809	2.4847	1.0940	3.4636		4.3570	1.8759	3.8493
H6	2.1803	2.4832	3.4631	1.0938	4.3570		3.8477	1.8755
H7	2.1771	3.1293	1.0960	2.7606	1.8759	3.8477		2.5919
H8	2.1779	3.1295	2.7620	1.0960	3.8493	1.8755	2.5919

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	121.325	C1	C3	H7	120.802
C1	C4	H6	121.278	C1	C4	H8	120.878
H2	C1	C3	117.893	H2	C1	C4	117.851
C3	C1	C4	124.256	H5	C3	H7	117.872
H6	C4	H8	117.844

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

using model chemistry: CCSD(T)=FULL/aug-cc-pVDZ

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS)

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