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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	-116.920232
Energy at 298.15K	-116.924457
HF Energy	-116.478341
Nuclear repulsion energy	64.244548

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A₁	3272	3152
2	A₁	3174	3057
3	A₁	3164	3047
4	A₁	1521	1465
5	A₁	1268	1221
6	A₁	1035	997
7	A₁	422	406
8	A₂	760	732
9	A₂	555	535
10	B₁	996	959
11	B₁	767	739
12	B₁	527	508
13	B₂	3268	3148
14	B₂	3160	3044
15	B₂	1510	1455
16	B₂	1409	1357
17	B₂	1188	1144
18	B₂	930	896

Atom	y (Å)	z (Å)
C1	0.000	0.454
H2	0.000	1.554
C3	1.237	-0.200
C4	-1.237	-0.200
H5	2.179	0.359
H6	-2.179	0.359
H7	1.293	-1.296
H8	-1.293	-1.296

	C1	H2	C3	C4	H5	H6	H7	H8
C1		1.0997	1.3998	1.3998	2.1807	2.1807	2.1761	2.1761
H2	1.0997		2.1466	2.1466	2.4844	2.4844	3.1296	3.1296
C3	1.3998	2.1466		2.4749	1.0951	3.4616	1.0974	2.7575
C4	1.3998	2.1466	2.4749		3.4616	1.0951	2.7575	1.0974
H5	2.1807	2.4844	1.0951	3.4616		4.3572	1.8778	3.8462
H6	2.1807	2.4844	3.4616	1.0951	4.3572		3.8462	1.8778
H7	2.1761	3.1296	1.0974	2.7575	1.8778	3.8462		2.5858
H8	2.1761	3.1296	2.7575	1.0974	3.8462	1.8778	2.5858

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

using model chemistry: CCSD(T)=FULL/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	121.387	C1	C3	H7	120.766
C1	C4	H6	121.387	C1	C4	H8	120.766
H2	C1	C3	117.869	H2	C1	C4	117.869
C3	C1	C4	124.262	H5	C3	H7	117.847
H6	C4	H8	117.847

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3271	3151
2	A'	3268	3148
3	A'	3173	3056
4	A'	3162	3046
5	A'	3159	3042
6	A'	1520	1464
7	A'	1510	1454
8	A'	1408	1356
9	A'	1268	1221
10	A'	1187	1143
11	A'	1034	996
12	A'	927	893
13	A'	423	407
14	A"	994	957
15	A"	766	738
16	A"	757	729
17	A"	553	532
18	A"	527	508

	C1	H2	C3	C4	H5	H6	H7	H8
C1		1.0997	1.3998	1.3999	2.1812	2.1805	2.1757	2.1763
H2	1.0997		2.1469	2.1463	2.4855	2.4835	3.1296	3.1294
C3	1.3998	2.1469		2.4752	1.0954	3.4617	1.0974	2.7582
C4	1.3999	2.1463	2.4752		3.4624	1.0951	2.7574	1.0973
H5	2.1812	2.4855	1.0954	3.4624		4.3576	1.8782	3.8473
H6	2.1805	2.4835	3.4617	1.0951	4.3576		3.8459	1.8778
H7	2.1757	3.1296	1.0974	2.7574	1.8782	3.8459		2.5862
H8	2.1763	3.1294	2.7582	1.0973	3.8473	1.8778	2.5862

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	121.410	C1	C3	H7	120.735
C1	C4	H6	121.363	C1	C4	H8	120.785
H2	C1	C3	117.897	H2	C1	C4	117.824
C3	C1	C4	124.280	H5	C3	H7	117.855
H6	C4	H8	117.852

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

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

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS)

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