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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	-116.906338
Energy at 298.15K	-116.910578
HF Energy	-116.478537
Nuclear repulsion energy	64.345259

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3287	3287	15.49
2	A₁	3191	3191	2.90
3	A₁	3179	3179	12.58
4	A₁	1530	1530	1.82
5	A₁	1276	1276	1.00
6	A₁	1042	1042	0.00
7	A₁	424	424	0.13
8	A₂	766	766	0.00
9	A₂	554	554	0.00
10	B₁	1003	1003	19.59
11	B₁	780	780	59.87
12	B₁	530	530	11.56
13	B₂	3284	3284	4.73
14	B₂	3176	3176	7.59
15	B₂	1516	1516	0.16
16	B₂	1417	1417	3.76
17	B₂	1186	1186	0.00
18	B₂	933	933	0.02

Atom	y (Å)	z (Å)
C1	0.000	0.452
H2	0.000	1.550
C3	1.236	-0.200
C4	-1.236	-0.200
H5	2.175	0.360
H6	-2.175	0.360
H7	1.293	-1.294
H8	-1.293	-1.294

	C1	H2	C3	C4	H5	H6	H7	H8
C1		1.0981	1.3972	1.3972	2.1773	2.1773	2.1730	2.1730
H2	1.0981		2.1425	2.1425	2.4797	2.4797	3.1246	3.1246
C3	1.3972	2.1425		2.4715	1.0937	3.4566	1.0959	2.7553
C4	1.3972	2.1425	2.4715		3.4566	1.0937	2.7553	1.0959
H5	2.1773	2.4797	1.0937	3.4566		4.3506	1.8748	3.8425
H6	2.1773	2.4797	3.4566	1.0937	4.3506		3.8425	1.8748
H7	2.1730	3.1246	1.0959	2.7553	1.8748	3.8425		2.5859
H8	2.1730	3.1246	2.7553	1.0959	3.8425	1.8748	2.5859

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

using model chemistry: CCSD=FULL/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	121.393	C1	C3	H7	120.814
C1	C4	H6	121.393	C1	C4	H8	120.814
H2	C1	C3	117.822	H2	C1	C4	117.822
C3	C1	C4	124.357	H5	C3	H7	117.794
H6	C4	H8	117.794

	hartrees
Energy at 0K	-116.906339
Energy at 298.15K	-116.910579
HF Energy	-116.478533
Nuclear repulsion energy	64.346059

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3287	3287	15.44
2	A'	3284	3284	4.76
3	A'	3190	3190	2.91
4	A'	3179	3179	12.58
5	A'	3175	3175	7.59
6	A'	1530	1530	1.83
7	A'	1516	1516	0.16
8	A'	1417	1417	3.76
9	A'	1276	1276	1.00
10	A'	1186	1186	0.00
11	A'	1042	1042	0.00
12	A'	933	933	0.02
13	A'	424	424	0.13
14	A"	1003	1003	19.60
15	A"	780	780	59.83
16	A"	766	766	0.01
17	A"	554	554	0.00
18	A"	531	531	11.57

Atom	x (Å)	y (Å)
C1	0.000	0.453
H2	-0.000	1.551
C3	-1.236	-0.200
C4	1.236	-0.200
H5	-2.175	0.359
H6	2.175	0.360
H7	-1.292	-1.294
H8	1.292	-1.294

	C1	H2	C3	C4	H5	H6	H7	H8
C1		1.0981	1.3974	1.3971	2.1775	2.1772	2.1728	2.1728
H2	1.0981		2.1428	2.1425	2.4803	2.4799	3.1247	3.1246
C3	1.3974	2.1428		2.4712	1.0938	3.4565	1.0959	2.7545
C4	1.3971	2.1425	2.4712		3.4565	1.0937	2.7544	1.0960
H5	2.1775	2.4803	1.0938	3.4565		4.3508	1.8751	3.8418
H6	2.1772	2.4799	3.4565	1.0937	4.3508		3.8416	1.8749
H7	2.1728	3.1247	1.0959	2.7544	1.8751	3.8416		2.5842
H8	2.1728	3.1246	2.7545	1.0960	3.8418	1.8749	2.5842

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	121.397	C1	C3	H7	120.784
C1	C4	H6	121.402	C1	C4	H8	120.798
H2	C1	C3	117.840	H2	C1	C4	117.829
C3	C1	C4	124.330	H5	C3	H7	117.820
H6	C4	H8	117.800

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

using model chemistry: CCSD=FULL/cc-pVDZ

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS)

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