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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	-116.908682
Energy at 298.15K	-116.913005
HF Energy	-116.482702
Nuclear repulsion energy	64.516338

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3284	3168	13.76
2	A₁	3190	3077	3.88
3	A₁	3177	3064	9.32
4	A₁	1537	1482	2.26
5	A₁	1290	1245	1.38
6	A₁	1051	1013	0.01
7	A₁	430	415	0.28
8	A₂	822	793	0.00
9	A₂	574	553	0.00
10	B₁	1034	997	24.39
11	B₁	844	814	74.53
12	B₁	550	531	16.46
13	B₂	3281	3165	4.19
14	B₂	3172	3060	8.79
15	B₂	1507	1454	0.23
16	B₂	1419	1369	5.42
17	B₂	1151	1110	0.15
18	B₂	934	901	0.00

Atom	y (Å)	z (Å)
C1	0.000	0.450
H2	0.000	1.547
C3	1.232	-0.199
C4	-1.232	-0.199
H5	2.170	0.361
H6	-2.170	0.361
H7	1.291	-1.292
H8	-1.291	-1.292

	C1	H2	C3	C4	H5	H6	H7	H8
C1		1.0970	1.3925	1.3925	2.1716	2.1716	2.1682	2.1682
H2	1.0970		2.1371	2.1371	2.4729	2.4729	3.1188	3.1188
C3	1.3925	2.1371		2.4638	1.0922	3.4473	1.0943	2.7493
C4	1.3925	2.1371	2.4638		3.4473	1.0922	2.7493	1.0943
H5	2.1716	2.4729	1.0922	3.4473		4.3394	1.8717	3.8349
H6	2.1716	2.4729	3.4473	1.0922	4.3394		3.8349	1.8717
H7	2.1682	3.1188	1.0943	2.7493	1.8717	3.8349		2.5819
H8	2.1682	3.1188	2.7493	1.0943	3.8349	1.8717	2.5819

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

using model chemistry: CCD/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	121.374	C1	C3	H7	120.886
C1	C4	H6	121.374	C1	C4	H8	120.886
H2	C1	C3	117.793	H2	C1	C4	117.793
C3	C1	C4	124.415	H5	C3	H7	117.740
H6	C4	H8	117.740

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3284	3167	13.76
2	A'	3281	3164	4.19
3	A'	3190	3076	3.88
4	A'	3177	3064	9.31
5	A'	3172	3059	8.81
6	A'	1537	1482	2.27
7	A'	1507	1454	0.23
8	A'	1419	1369	5.43
9	A'	1291	1245	1.39
10	A'	1151	1111	0.15
11	A'	1051	1013	0.01
12	A'	935	902	0.00
13	A'	430	415	0.28
14	A"	1034	997	24.39
15	A"	844	814	74.50
16	A"	822	793	0.04
17	A"	574	554	0.00
18	A"	550	531	16.45

	C1	H2	C3	C4	H5	H6	H7	H8
C1		1.0971	1.3927	1.3922	2.1718	2.1713	2.1681	2.1680
H2	1.0971		2.1374	2.1368	2.4734	2.4727	3.1189	3.1186
C3	1.3927	2.1374		2.4635	1.0923	3.4472	1.0943	2.7490
C4	1.3922	2.1368	2.4635		3.4472	1.0922	2.7486	1.0944
H5	2.1718	2.4734	1.0923	3.4472		4.3394	1.8720	3.8347
H6	2.1713	2.4727	3.4472	1.0922	4.3394		3.8343	1.8716
H7	2.1681	3.1189	1.0943	2.7486	1.8720	3.8343		2.5810
H8	2.1680	3.1186	2.7490	1.0944	3.8347	1.8716	2.5810

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	121.370	C1	C3	H7	120.860
C1	C4	H6	121.376	C1	C4	H8	120.892
H2	C1	C3	117.805	H2	C1	C4	117.793
C3	C1	C4	124.402	H5	C3	H7	117.770
H6	C4	H8	117.732

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

using model chemistry: CCD/aug-cc-pVDZ

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS)

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