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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	-116.896834
Energy at 298.15K	-116.901131
HF Energy	-116.481383
Nuclear repulsion energy	65.020507

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3343	3150	16.89
2	A₁	3243	3056	0.01
3	A₁	3234	3047	17.22
4	A₁	1580	1489	2.19
5	A₁	1318	1242	0.90
6	A₁	1071	1009	0.02
7	A₁	438	413	0.16
8	A₂	785	740	0.00
9	A₂	573	540	0.00
10	B₁	1032	972	32.38
11	B₁	800	753	93.41
12	B₁	541	510	18.55
13	B₂	3341	3148	4.89
14	B₂	3234	3047	10.56
15	B₂	1549	1460	0.21
16	B₂	1456	1372	5.14
17	B₂	1173	1106	0.19
18	B₂	963	908	0.02

Atom	y (Å)	z (Å)
C1	0.000	0.448
H2	0.000	1.533
C3	1.224	-0.198
C4	-1.224	-0.198
H5	2.153	0.353
H6	-2.153	0.353
H7	1.284	-1.278
H8	-1.284	-1.278

	C1	H2	C3	C4	H5	H6	H7	H8
C1		1.0849	1.3840	1.3840	2.1548	2.1548	2.1509	2.1509
H2	1.0849		2.1197	2.1197	2.4548	2.4548	3.0900	3.0900
C3	1.3840	2.1197		2.4483	1.0796	3.4214	1.0817	2.7308
C4	1.3840	2.1197	2.4483		3.4214	1.0796	2.7308	1.0817
H5	2.1548	2.4548	1.0796	3.4214		4.3054	1.8477	3.8039
H6	2.1548	2.4548	3.4214	1.0796	4.3054		3.8039	1.8477
H7	2.1509	3.0900	1.0817	2.7308	1.8477	3.8039		2.5680
H8	2.1509	3.0900	2.7308	1.0817	3.8039	1.8477	2.5680

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

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

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	121.520	C1	C3	H7	120.981
C1	C4	H6	121.520	C1	C4	H8	120.981
H2	C1	C3	117.809	H2	C1	C4	117.809
C3	C1	C4	124.381	H5	C3	H7	117.499
H6	C4	H8	117.499

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3343	3150	16.92
2	A'	3341	3148	4.88
3	A'	3243	3056	0.00
4	A'	3234	3047	17.15
5	A'	3234	3047	10.63
6	A'	1580	1489	2.20
7	A'	1549	1460	0.21
8	A'	1456	1372	5.14
9	A'	1318	1242	0.90
10	A'	1173	1106	0.19
11	A'	1071	1009	0.02
12	A'	963	908	0.02
13	A'	438	413	0.16
14	A"	1032	972	32.38
15	A"	800	754	93.31
16	A"	785	740	0.12
17	A"	573	540	0.00
18	A"	541	510	18.53

	C1	H2	C3	C4	H5	H6	H7	H8
C1		1.0849	1.3842	1.3837	2.1550	2.1546	2.1508	2.1509
H2	1.0849		2.1200	2.1194	2.4552	2.4545	3.0900	3.0898
C3	1.3842	2.1200		2.4481	1.0796	3.4213	1.0816	2.7307
C4	1.3837	2.1194	2.4481		3.4213	1.0796	2.7302	1.0817
H5	2.1550	2.4552	1.0796	3.4213		4.3054	1.8479	3.8039
H6	2.1546	2.4545	3.4213	1.0796	4.3054		3.8034	1.8475
H7	2.1508	3.0900	1.0816	2.7302	1.8479	3.8034		2.5675
H8	2.1509	3.0898	2.7307	1.0817	3.8039	1.8475	2.5675

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	121.520	C1	C3	H7	120.958
C1	C4	H6	121.523	C1	C4	H8	120.995
H2	C1	C3	117.821	H2	C1	C4	117.806
C3	C1	C4	124.373	H5	C3	H7	117.522
H6	C4	H8	117.481

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

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

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS)

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