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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	-116.944893
Energy at 298.15K	-116.948981
HF Energy	-116.508499
Nuclear repulsion energy	64.967208

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3287	3137	18.07
2	A₁	3191	3046	0.35
3	A₁	3184	3039	16.75
4	A₁	1550	1480	2.16
5	A₁	1290	1232	0.76
6	A₁	1047	999	0.01
7	A₁	432	413	0.15
8	A₂	656	626	0.00
9	A₂	527	503	0.00
10	B₁	951	908	42.56
11	B₁	638	609	74.59
12	B₁	491	468	6.01
13	B₂	3284	3134	5.68
14	B₂	3182	3037	8.93
15	B₂	1530	1460	0.74
16	B₂	1440	1374	3.58
17	B₂	1185	1131	0.10
18	B₂	948	905	0.00

Atom	y (Å)	z (Å)
C1	0.000	0.450
H2	0.000	1.536
C3	1.224	-0.198
C4	-1.224	-0.198
H5	2.154	0.353
H6	-2.154	0.353
H7	1.281	-1.280
H8	-1.281	-1.280

	C1	H2	C3	C4	H5	H6	H7	H8
C1		1.0859	1.3853	1.3853	2.1562	2.1562	2.1526	2.1526
H2	1.0859		2.1228	2.1228	2.4576	2.4576	3.0935	3.0935
C3	1.3853	2.1228		2.4485	1.0808	3.4229	1.0830	2.7289
C4	1.3853	2.1228	2.4485		3.4229	1.0808	2.7289	1.0830
H5	2.1562	2.4576	1.0808	3.4229		4.3080	1.8512	3.8034
H6	2.1562	2.4576	3.4229	1.0808	4.3080		3.8034	1.8512
H7	2.1526	3.0935	1.0830	2.7289	1.8512	3.8034		2.5624
H8	2.1526	3.0935	2.7289	1.0830	3.8034	1.8512	2.5624

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

using model chemistry: CCSD/TZVP

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	121.444	C1	C3	H7	120.915
C1	C4	H6	121.444	C1	C4	H8	120.915
H2	C1	C3	117.902	H2	C1	C4	117.902
C3	C1	C4	124.196	H5	C3	H7	117.641
H6	C4	H8	117.641

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3287	3137	18.10
2	A'	3284	3134	5.68
3	A'	3191	3045	0.38
4	A'	3184	3039	16.70
5	A'	3181	3036	8.95
6	A'	1551	1480	2.17
7	A'	1530	1460	0.74
8	A'	1440	1374	3.58
9	A'	1291	1232	0.76
10	A'	1185	1131	0.10
11	A'	1047	999	0.01
12	A'	948	905	0.00
13	A'	433	413	0.15
14	A"	951	908	42.57
15	A"	656	626	0.03
16	A"	638	609	74.58
17	A"	527	503	0.00
18	A"	491	469	5.99

	C1	H2	C3	C4	H5	H6	H7	H8
C1		1.0859	1.3854	1.3851	2.1564	2.1561	2.1525	2.1526
H2	1.0859		2.1230	2.1226	2.4579	2.4575	3.0936	3.0935
C3	1.3854	2.1230		2.4484	1.0808	3.4229	1.0830	2.7289
C4	1.3851	2.1226	2.4484		3.4229	1.0808	2.7285	1.0831
H5	2.1564	2.4579	1.0808	3.4229		4.3082	1.8515	3.8034
H6	2.1561	2.4575	3.4229	1.0808	4.3082		3.8030	1.8511
H7	2.1525	3.0936	1.0830	2.7285	1.8515	3.8030		2.5620
H8	2.1526	3.0935	2.7289	1.0831	3.8034	1.8511	2.5620

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	121.448	C1	C3	H7	120.896
C1	C4	H6	121.454	C1	C4	H8	120.923
H2	C1	C3	117.911	H2	C1	C4	117.900
C3	C1	C4	124.190	H5	C3	H7	117.657
H6	C4	H8	117.623

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

using model chemistry: CCSD/TZVP

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS)

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