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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	-116.932931
Energy at 298.15K	-116.937250
HF Energy	-116.482630
Nuclear repulsion energy	64.486330

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A₁	3274	3193
2	A₁	3176	3097
3	A₁	3165	3087
4	A₁	1528	1490
5	A₁	1285	1253
6	A₁	1047	1021
7	A₁	426	416
8	A₂	821	800
9	A₂	578	564
10	B₁	1036	1010
11	B₁	840	820
12	B₁	552	538
13	B₂	3271	3190
14	B₂	3161	3082
15	B₂	1498	1461
16	B₂	1407	1372
17	B₂	1153	1125
18	B₂	929	906

Atom	y (Å)	z (Å)
C1	0.000	0.451
H2	0.000	1.549
C3	1.232	-0.199
C4	-1.232	-0.199
H5	2.171	0.361
H6	-2.171	0.361
H7	1.289	-1.293
H8	-1.289	-1.293

	C1	H2	C3	C4	H5	H6	H7	H8
C1		1.0979	1.3932	1.3932	2.1727	2.1727	2.1683	2.1683
H2	1.0979		2.1386	2.1386	2.4748	2.4748	3.1202	3.1202
C3	1.3932	2.1386		2.4647	1.0927	3.4489	1.0952	2.7483
C4	1.3932	2.1386	2.4647		3.4489	1.0927	2.7483	1.0952
H5	2.1727	2.4748	1.0927	3.4489		4.3417	1.8739	3.8346
H6	2.1727	2.4748	3.4489	1.0927	4.3417		3.8346	1.8739
H7	2.1683	3.1202	1.0952	2.7483	1.8739	3.8346		2.5778
H8	2.1683	3.1202	2.7483	1.0952	3.8346	1.8739	2.5778

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

using model chemistry: MP4=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	121.387	C1	C3	H7	120.768
C1	C4	H6	121.387	C1	C4	H8	120.768
H2	C1	C3	117.806	H2	C1	C4	117.806
C3	C1	C4	124.388	H5	C3	H7	117.845
H6	C4	H8	117.845

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3273	3192
2	A'	3270	3189
3	A'	3174	3095
4	A'	3162	3084
5	A'	3157	3079
6	A'	1523	1485
7	A'	1494	1457
8	A'	1404	1369
9	A'	1282	1250
10	A'	1149	1121
11	A'	1043	1017
12	A'	920	897
13	A'	417	407
14	A"	1029	1003
15	A"	839	818
16	A"	811	791
17	A"	563	549
18	A"	543	530

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	121.386	C1	C3	H7	120.762
C1	C4	H6	121.399	C1	C4	H8	120.761
H2	C1	C3	117.816	H2	C1	C4	117.789
C3	C1	C4	124.394	H5	C3	H7	117.852
H6	C4	H8	117.839

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

using model chemistry: MP4=FULL/aug-cc-pVDZ

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS)

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