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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	-117.039437
Energy at 298.15K	-117.043756
HF Energy	-116.956972
Nuclear repulsion energy	64.672351

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3291	3291	28.15
2	A₁	3189	3189	2.83
3	A₁	3175	3175	19.35
4	A₁	1570	1570	2.27
5	A₁	1311	1311	0.35
6	A₁	1065	1065	0.13
7	A₁	441	441	0.01
8	A₂	809	809	0.00
9	A₂	564	564	0.00
10	B₁	1034	1034	19.77
11	B₁	833	833	98.93
12	B₁	545	545	13.58
13	B₂	3286	3286	8.11
14	B₂	3183	3183	11.73
15	B₂	1547	1547	0.99
16	B₂	1474	1474	5.21
17	B₂	1229	1229	0.01
18	B₂	973	973	0.11

Atom	y (Å)	z (Å)
C1	0.000	0.446
H2	0.000	1.535
C3	1.234	-0.197
C4	-1.234	-0.197
H5	2.165	0.357
H6	-2.165	0.357
H7	1.303	-1.281
H8	-1.303	-1.281

	C1	H2	C3	C4	H5	H6	H7	H8
C1		1.0892	1.3913	1.3913	2.1667	2.1667	2.1632	2.1632
H2	1.0892		2.1267	2.1267	2.4649	2.4649	3.1028	3.1028
C3	1.3913	2.1267		2.4674	1.0835	3.4434	1.0859	2.7583
C4	1.3913	2.1267	2.4674		3.4434	1.0835	2.7583	1.0859
H5	2.1667	2.4649	1.0835	3.4434		4.3298	1.8506	3.8349
H6	2.1667	2.4649	3.4434	1.0835	4.3298		3.8349	1.8506
H7	2.1632	3.1028	1.0859	2.7583	1.8506	3.8349		2.6056
H8	2.1632	3.1028	2.7583	1.0859	3.8349	1.8506	2.6056

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

using model chemistry: B2PLYP=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	121.722	C1	C3	H7	121.183
C1	C4	H6	121.722	C1	C4	H8	121.183
H2	C1	C3	117.534	H2	C1	C4	117.534
C3	C1	C4	124.933	H5	C3	H7	117.095
H6	C4	H8	117.095

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3290	3290	28.23
2	A'	3286	3286	8.07
3	A'	3189	3189	2.58
4	A'	3183	3183	11.78
5	A'	3175	3175	19.47
6	A'	1569	1569	2.28
7	A'	1547	1547	1.00
8	A'	1474	1474	5.21
9	A'	1311	1311	0.35
10	A'	1229	1229	0.01
11	A'	1065	1065	0.13
12	A'	973	973	0.11
13	A'	441	441	0.01
14	A"	1034	1034	19.76
15	A"	833	833	98.96
16	A"	809	809	0.02
17	A"	564	564	0.00
18	A"	546	546	13.56

	C1	H2	C3	C4	H5	H6	H7	H8
C1		1.0892	1.3914	1.3912	2.1670	2.1668	2.1629	2.1630
H2	1.0892		2.1270	2.1267	2.4654	2.4652	3.1027	3.1027
C3	1.3914	2.1270		2.4671	1.0836	3.4434	1.0859	2.7576
C4	1.3912	2.1267	2.4671		3.4433	1.0835	2.7573	1.0859
H5	2.1670	2.4654	1.0836	3.4433		4.3301	1.8510	3.8344
H6	2.1668	2.4652	3.4434	1.0835	4.3301		3.8340	1.8506
H7	2.1629	3.1027	1.0859	2.7573	1.8510	3.8340		2.6040
H8	2.1630	3.1027	2.7576	1.0859	3.8344	1.8506	2.6040

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	121.725	C1	C3	H7	121.148
C1	C4	H6	121.735	C1	C4	H8	121.175
H2	C1	C3	117.550	H2	C1	C4	117.546
C3	C1	C4	124.904	H5	C3	H7	117.126
H6	C4	H8	117.089

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

using model chemistry: B2PLYP=FULL/6-31G

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS)

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