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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	-116.058927
Energy at 298.15K	-116.063291
HF Energy	-115.822558
Nuclear repulsion energy	64.869516

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3295	3124	16.17
2	A₁	3196	3030	1.89
3	A₁	3185	3020	11.90
4	A₁	1601	1518	2.43
5	A₁	1330	1261	0.19
6	A₁	1080	1024	0.27
7	A₁	460	436	0.00
8	A₂	811	769	0.00
9	A₂	586	556	0.00
10	B₁	1056	1001	24.78
11	B₁	830	787	95.58
12	B₁	560	531	14.69
13	B₂	3291	3119	5.11
14	B₂	3191	3025	8.78
15	B₂	1566	1485	1.48
16	B₂	1490	1412	4.73
17	B₂	1158	1097	0.31
18	B₂	996	945	0.40

Atom	y (Å)	z (Å)
C1	0.000	0.447
H2	0.000	1.535
C3	1.227	-0.197
C4	-1.227	-0.197
H5	2.160	0.354
H6	-2.160	0.354
H7	1.293	-1.280
H8	-1.293	-1.280

	C1	H2	C3	C4	H5	H6	H7	H8
C1		1.0886	1.3857	1.3857	2.1621	2.1621	2.1575	2.1575
H2	1.0886		2.1228	2.1228	2.4622	2.4622	3.0983	3.0983
C3	1.3857	2.1228		2.4546	1.0831	3.4319	1.0855	2.7435
C4	1.3857	2.1228	2.4546		3.4319	1.0831	2.7435	1.0855
H5	2.1621	2.4622	1.0831	3.4319		4.3202	1.8497	3.8204
H6	2.1621	2.4622	3.4319	1.0831	4.3202		3.8204	1.8497
H7	2.1575	3.0983	1.0855	2.7435	1.8497	3.8204		2.5864
H8	2.1575	3.0983	2.7435	1.0855	3.8204	1.8497	2.5864

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

using model chemistry: MP2=FULL/3-21G*

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	121.787	C1	C3	H7	121.148
C1	C4	H6	121.787	C1	C4	H8	121.148
H2	C1	C3	117.668	H2	C1	C4	117.668
C3	C1	C4	124.665	H5	C3	H7	117.065
H6	C4	H8	117.065

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3295	3123	16.08
2	A'	3290	3119	5.22
3	A'	3196	3030	1.92
4	A'	3190	3024	8.77
5	A'	3185	3019	11.88
6	A'	1601	1518	2.43
7	A'	1566	1485	1.48
8	A'	1490	1412	4.74
9	A'	1331	1261	0.19
10	A'	1158	1098	0.31
11	A'	1080	1024	0.27
12	A'	997	945	0.40
13	A'	460	436	0.00
14	A"	1056	1001	24.78
15	A"	830	787	95.22
16	A"	812	769	0.38
17	A"	586	556	0.00
18	A"	560	531	14.66

	C1	H2	C3	C4	H5	H6	H7	H8
C1		1.0886	1.3861	1.3852	2.1624	2.1619	2.1575	2.1574
H2	1.0886		2.1232	2.1224	2.4626	2.4620	3.0985	3.0983
C3	1.3861	2.1232		2.4543	1.0831	3.4318	1.0855	2.7436
C4	1.3852	2.1224	2.4543		3.4315	1.0832	2.7428	1.0856
H5	2.1624	2.4626	1.0831	3.4315		4.3202	1.8500	3.8204
H6	2.1619	2.4620	3.4318	1.0832	4.3202		3.8198	1.8493
H7	2.1575	3.0985	1.0855	2.7428	1.8500	3.8198		2.5859
H8	2.1574	3.0983	2.7436	1.0856	3.8204	1.8493	2.5859

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	121.784	C1	C3	H7	121.119
C1	C4	H6	121.804	C1	C4	H8	121.183
H2	C1	C3	117.677	H2	C1	C4	117.671
C3	C1	C4	124.652	H5	C3	H7	117.096
H6	C4	H8	117.013

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

using model chemistry: MP2=FULL/3-21G*

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS)

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