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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	-117.135151
Energy at 298.15K	-117.139448
HF Energy	-117.001480
Nuclear repulsion energy	64.676477

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3281	3156	13.96
2	A₁	3179	3058	2.83
3	A₁	3174	3053	11.71
4	A₁	1522	1464	2.60
5	A₁	1277	1228	1.41
6	A₁	1043	1003	0.00
7	A₁	428	412	0.19
8	A₂	813	782	0.00
9	A₂	559	537	0.00
10	B₁	1016	977	22.94
11	B₁	835	803	75.10
12	B₁	537	517	16.72
13	B₂	3278	3153	4.12
14	B₂	3169	3048	7.49
15	B₂	1512	1455	1.10
16	B₂	1419	1365	4.87
17	B₂	1197	1151	0.48
18	B₂	932	896	0.00

Atom	y (Å)	z (Å)
C1	0.000	0.447
H2	0.000	1.540
C3	1.231	-0.198
C4	-1.231	-0.198
H5	2.164	0.362
H6	-2.164	0.362
H7	1.294	-1.286
H8	-1.294	-1.286

	C1	H2	C3	C4	H5	H6	H7	H8
C1		1.0935	1.3892	1.3892	2.1652	2.1652	2.1627	2.1627
H2	1.0935		2.1296	2.1296	2.4633	2.4633	3.1085	3.1085
C3	1.3892	2.1296		2.4614	1.0881	3.4402	1.0903	2.7492
C4	1.3892	2.1296	2.4614		3.4402	1.0881	2.7492	1.0903
H5	2.1652	2.4633	1.0881	3.4402		4.3270	1.8640	3.8303
H6	2.1652	2.4633	3.4402	1.0881	4.3270		3.8303	1.8640
H7	2.1627	3.1085	1.0903	2.7492	1.8640	3.8303		2.5877
H8	2.1627	3.1085	2.7492	1.0903	3.8303	1.8640	2.5877

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

using model chemistry: B2PLYP=FULL/aug-cc-pVDZ

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	121.375	C1	C3	H7	120.958
C1	C4	H6	121.375	C1	C4	H8	120.958
H2	C1	C3	117.639	H2	C1	C4	117.639
C3	C1	C4	124.723	H5	C3	H7	117.667
H6	C4	H8	117.667

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3282	3156	13.86
2	A'	3279	3154	4.16
3	A'	3180	3059	3.35
4	A'	3174	3053	11.15
5	A'	3169	3048	7.49
6	A'	1522	1464	2.63
7	A'	1512	1454	1.10
8	A'	1419	1365	4.88
9	A'	1277	1228	1.42
10	A'	1196	1151	0.48
11	A'	1043	1003	0.00
12	A'	932	896	0.00
13	A'	429	412	0.19
14	A"	1015	976	22.92
15	A"	835	803	75.08
16	A"	812	781	0.00
17	A"	559	537	0.00
18	A"	538	517	16.81

	C1	H2	C3	C4	H5	H6	H7	H8
C1		1.0934	1.3894	1.3893	2.1653	2.1651	2.1622	2.1622
H2	1.0934		2.1299	2.1296	2.4638	2.4634	3.1083	3.1081
C3	1.3894	2.1299		2.4612	1.0881	3.4400	1.0903	2.7479
C4	1.3893	2.1296	2.4612		3.4400	1.0880	2.7477	1.0903
H5	2.1653	2.4638	1.0881	3.4400		4.3270	1.8646	3.8291
H6	2.1651	2.4634	3.4400	1.0880	4.3270		3.8288	1.8644
H7	2.1622	3.1083	1.0903	2.7477	1.8646	3.8288		2.5847
H8	2.1622	3.1081	2.7479	1.0903	3.8291	1.8644	2.5847

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	121.368	C1	C3	H7	120.897
C1	C4	H6	121.371	C1	C4	H8	120.910
H2	C1	C3	117.663	H2	C1	C4	117.649
C3	C1	C4	124.688	H5	C3	H7	117.735
H6	C4	H8	117.718

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

using model chemistry: B2PLYP=FULL/aug-cc-pVDZ

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS)

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