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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	-116.888925
Energy at 298.15K	-116.893242
HF Energy	-116.476763
Nuclear repulsion energy	65.106118

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3348	3139	19.56
2	A₁	3248	3045	0.14
3	A₁	3237	3035	18.17
4	A₁	1588	1489	1.54
5	A₁	1323	1240	0.72
6	A₁	1075	1008	0.00
7	A₁	438	410	0.17
8	A₂	794	744	0.00
9	A₂	584	547	0.00
10	B₁	1045	980	19.65
11	B₁	807	757	70.95
12	B₁	553	519	10.26
13	B₂	3345	3137	6.08
14	B₂	3239	3037	10.69
15	B₂	1554	1457	0.00
16	B₂	1459	1368	4.64
17	B₂	1173	1100	0.67
18	B₂	964	904	0.01

Atom	y (Å)	z (Å)
C1	0.000	0.447
H2	0.000	1.532
C3	1.222	-0.197
C4	-1.222	-0.197
H5	2.152	0.351
H6	-2.152	0.351
H7	1.282	-1.277
H8	-1.282	-1.277

	C1	H2	C3	C4	H5	H6	H7	H8
C1		1.0846	1.3815	1.3815	2.1536	2.1536	2.1482	2.1482
H2	1.0846		2.1171	2.1171	2.4541	2.4541	3.0871	3.0871
C3	1.3815	2.1171		2.4441	1.0792	3.4178	1.0812	2.7268
C4	1.3815	2.1171	2.4441		3.4178	1.0792	2.7268	1.0812
H5	2.1536	2.4541	1.0792	3.4178		4.3030	1.8455	3.7998
H6	2.1536	2.4541	3.4178	1.0792	4.3030		3.7998	1.8455
H7	2.1482	3.0871	1.0812	2.7268	1.8455	3.7998		2.5640
H8	2.1482	3.0871	2.7268	1.0812	3.7998	1.8455	2.5640

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

using model chemistry: CCD/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	121.664	C1	C3	H7	120.979
C1	C4	H6	121.664	C1	C4	H8	120.979
H2	C1	C3	117.799	H2	C1	C4	117.799
C3	C1	C4	124.403	H5	C3	H7	117.357
H6	C4	H8	117.357

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3348	3139	19.60
2	A'	3345	3137	6.06
3	A'	3248	3045	0.08
4	A'	3239	3037	10.73
5	A'	3237	3035	18.16
6	A'	1588	1489	1.55
7	A'	1554	1457	0.00
8	A'	1459	1368	4.64
9	A'	1323	1240	0.72
10	A'	1173	1100	0.67
11	A'	1075	1008	0.00
12	A'	964	904	0.01
13	A'	438	410	0.17
14	A"	1045	980	19.67
15	A"	807	757	70.84
16	A"	794	744	0.12
17	A"	584	547	0.00
18	A"	554	519	10.24

	C1	H2	C3	C4	H5	H6	H7	H8
C1		1.0845	1.3816	1.3812	2.1539	2.1534	2.1481	2.1481
H2	1.0845		2.1174	2.1168	2.4546	2.4539	3.0871	3.0870
C3	1.3816	2.1174		2.4438	1.0792	3.4177	1.0811	2.7266
C4	1.3812	2.1168	2.4438		3.4176	1.0792	2.7260	1.0812
H5	2.1539	2.4546	1.0792	3.4176		4.3030	1.8457	3.7997
H6	2.1534	2.4539	3.4177	1.0792	4.3030		3.7991	1.8453
H7	2.1481	3.0871	1.0811	2.7260	1.8457	3.7991		2.5632
H8	2.1481	3.0870	2.7266	1.0812	3.7997	1.8453	2.5632

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	121.669	C1	C3	H7	120.952
C1	C4	H6	121.671	C1	C4	H8	120.993
H2	C1	C3	117.815	H2	C1	C4	117.798
C3	C1	C4	124.387	H5	C3	H7	117.379
H6	C4	H8	117.336

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

using model chemistry: CCD/6-31G**

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS)

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