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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	-117.058850
Energy at 298.15K	-117.063178
HF Energy	-116.511679
Nuclear repulsion energy	65.289754

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3280	3110	13.44
2	A₁	3205	3038	0.01
3	A₁	3191	3026	12.67
4	A₁	1555	1474	2.97
5	A₁	1292	1225	0.98
6	A₁	1056	1001	0.01
7	A₁	432	410	0.19
8	A₂	819	776	0.00
9	A₂	566	537	0.00
10	B₁	1032	979	22.58
11	B₁	839	795	72.66
12	B₁	550	521	14.59
13	B₂	3274	3104	4.19
14	B₂	3191	3026	6.67
15	B₂	1541	1461	0.79
16	B₂	1444	1369	4.95
17	B₂	1194	1132	0.02
18	B₂	951	901	0.01

Atom	y (Å)	z (Å)
C1	0.000	0.447
H2	0.000	1.525
C3	1.220	-0.197
C4	-1.220	-0.197
H5	2.144	0.352
H6	-2.144	0.352
H7	1.273	-1.273
H8	-1.273	-1.273

	C1	H2	C3	C4	H5	H6	H7	H8
C1		1.0778	1.3790	1.3790	2.1456	2.1456	2.1396	2.1396
H2	1.0778		2.1097	2.1097	2.4431	2.4431	3.0735	3.0735
C3	1.3790	2.1097		2.4391	1.0750	3.4077	1.0773	2.7150
C4	1.3790	2.1097	2.4391		3.4077	1.0750	2.7150	1.0773
H5	2.1456	2.4431	1.0750	3.4077		4.2871	1.8438	3.7836
H6	2.1456	2.4431	3.4077	1.0750	4.2871		3.7836	1.8438
H7	2.1396	3.0735	1.0773	2.7150	1.8438	3.7836		2.5462
H8	2.1396	3.0735	2.7150	1.0773	3.7836	1.8438	2.5462

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

using model chemistry: CCSD=FULL/cc-pVTZ

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	121.440	C1	C3	H7	120.676
C1	C4	H6	121.440	C1	C4	H8	120.676
H2	C1	C3	117.826	H2	C1	C4	117.826
C3	C1	C4	124.349	H5	C3	H7	117.884
H6	C4	H8	117.884

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3280	3110	13.45
2	A'	3274	3104	4.19
3	A'	3205	3038	0.02
4	A'	3192	3026	11.84
5	A'	3191	3026	7.46
6	A'	1555	1474	2.98
7	A'	1541	1461	0.77
8	A'	1444	1369	5.02
9	A'	1293	1225	0.98
10	A'	1194	1132	0.02
11	A'	1056	1001	0.01
12	A'	951	901	0.01
13	A'	432	410	0.19
14	A"	1032	979	22.59
15	A"	838	795	72.64
16	A"	819	776	0.00
17	A"	566	537	0.00
18	A"	550	522	14.61

	C1	H2	C3	C4	H5	H6	H7	H8
C1		1.0778	1.3791	1.3789	2.1458	2.1456	2.1393	2.1395
H2	1.0778		2.1100	2.1096	2.4437	2.4430	3.0735	3.0734
C3	1.3791	2.1100		2.4388	1.0751	3.4075	1.0773	2.7144
C4	1.3789	2.1096	2.4388		3.4076	1.0750	2.7140	1.0773
H5	2.1458	2.4437	1.0751	3.4076		4.2872	1.8441	3.7831
H6	2.1456	2.4430	3.4075	1.0750	4.2872		3.7827	1.8438
H7	2.1393	3.0735	1.0773	2.7140	1.8441	3.7827		2.5448
H8	2.1395	3.0734	2.7144	1.0773	3.7831	1.8438	2.5448

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	121.444	C1	C3	H7	120.644
C1	C4	H6	121.445	C1	C4	H8	120.670
H2	C1	C3	117.848	H2	C1	C4	117.825
C3	C1	C4	124.327	H5	C3	H7	117.912
H6	C4	H8	117.885

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

using model chemistry: CCSD=FULL/cc-pVTZ

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS)

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