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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	-115.603468
Energy at 298.15K	-115.607556
HF Energy	-115.554202
Nuclear repulsion energy	64.304737

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3605	3605	0.13
2	A₁	3487	3487	0.05
3	A₁	3442	3442	0.19
4	A₁	1665	1665	0.15
5	A₁	1363	1363	0.17
6	A₁	1106	1106	0.01
7	A₁	439	439	0.01
8	A₂	776	776	0.00
9	A₂	618	618	0.00
10	B₁	1089	1089	6.40
11	B₁	784	784	30.22
12	B₁	560	560	4.68
13	B₂	3604	3604	0.02
14	B₂	3433	3433	15.42
15	B₂	1616	1616	1.04
16	B₂	1514	1514	2.65
17	B₂	1163	1163	2.90
18	B₂	997	997	0.35

Atom	y (Å)	z (Å)
C1	0.000	0.452
H2	0.000	1.551
C3	1.237	-0.200
C4	-1.237	-0.200
H5	2.178	0.358
H6	-2.178	0.358
H7	1.300	-1.293
H8	-1.300	-1.293

	C1	H2	C3	C4	H5	H6	H7	H8
C1		1.0989	1.3981	1.3981	2.1800	2.1800	2.1763	2.1763
H2	1.0989		2.1437	2.1437	2.4834	2.4834	3.1272	3.1272
C3	1.3981	2.1437		2.4733	1.0941	3.4599	1.0949	2.7623
C4	1.3981	2.1437	2.4733		3.4599	1.0941	2.7623	1.0949
H5	2.1800	2.4834	1.0941	3.4599		4.3559	1.8697	3.8500
H6	2.1800	2.4834	3.4599	1.0941	4.3559		3.8500	1.8697
H7	2.1763	3.1272	1.0949	2.7623	1.8697	3.8500		2.6003
H8	2.1763	3.1272	2.7623	1.0949	3.8500	1.8697	2.6003

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

using model chemistry: B2PLYP=FULL/STO-3G

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	121.540	C1	C3	H7	121.130
C1	C4	H6	121.540	C1	C4	H8	121.130
H2	C1	C3	117.806	H2	C1	C4	117.806
C3	C1	C4	124.388	H5	C3	H7	117.330
H6	C4	H8	117.330

	hartrees
Energy at 0K	-115.603467
Energy at 298.15K	-115.607556
HF Energy	-115.554201
Nuclear repulsion energy	64.309249

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3605	3605	0.12
2	A'	3604	3604	0.03
3	A'	3486	3486	0.05
4	A'	3442	3442	0.19
5	A'	3433	3433	15.40
6	A'	1665	1665	0.15
7	A'	1616	1616	1.04
8	A'	1514	1514	2.65
9	A'	1363	1363	0.17
10	A'	1164	1164	2.89
11	A'	1106	1106	0.01
12	A'	998	998	0.35
13	A'	439	439	0.01
14	A"	1089	1089	6.41
15	A"	785	785	29.17
16	A"	776	776	1.02
17	A"	619	619	0.00
18	A"	560	560	4.71

Atom	x (Å)	y (Å)
C1	0.000	0.453
H2	-0.001	1.552
C3	-1.237	-0.201
C4	1.236	-0.199
H5	-2.178	0.356
H6	2.177	0.359
H7	-1.298	-1.294
H8	1.301	-1.292

	C1	H2	C3	C4	H5	H6	H7	H8
C1		1.0990	1.3985	1.3975	2.1803	2.1795	2.1762	2.1761
H2	1.0990		2.1443	2.1434	2.4840	2.4831	3.1274	3.1271
C3	1.3985	2.1443		2.4728	1.0941	3.4596	1.0949	2.7619
C4	1.3975	2.1434	2.4728		3.4593	1.0942	2.7610	1.0950
H5	2.1803	2.4840	1.0941	3.4593		4.3556	1.8702	3.8496
H6	2.1795	2.4831	3.4596	1.0942	4.3556		3.8488	1.8695
H7	2.1762	3.1274	1.0949	2.7610	1.8702	3.8488		2.5989
H8	2.1761	3.1271	2.7619	1.0950	3.8496	1.8695	2.5989

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	121.542	C1	C3	H7	121.085
C1	C4	H6	121.545	C1	C4	H8	121.156
H2	C1	C3	117.818	H2	C1	C4	117.820
C3	C1	C4	124.362	H5	C3	H7	117.373
H6	C4	H8	117.300

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

using model chemistry: B2PLYP=FULL/STO-3G

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS)

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