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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	-116.932166
Energy at 298.15K	-116.936335
HF Energy	-116.508413
Nuclear repulsion energy	65.284692

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3323	3108	14.85
2	A₁	3223	3014	0.11
3	A₁	3216	3008	15.48
4	A₁	1567	1466	2.59
5	A₁	1314	1229	0.93
6	A₁	1067	998	0.01
7	A₁	439	411	0.19
8	A₂	686	641	0.00
9	A₂	552	517	0.00
10	B₁	991	927	45.27
11	B₁	670	627	81.11
12	B₁	510	477	6.40
13	B₂	3320	3105	4.42
14	B₂	3215	3007	8.26
15	B₂	1531	1432	0.50
16	B₂	1444	1350	6.68
17	B₂	1147	1073	0.32
18	B₂	957	895	0.03

Atom	y (Å)	z (Å)
C1	0.000	0.447
H2	0.000	1.531
C3	1.217	-0.197
C4	-1.217	-0.197
H5	2.145	0.353
H6	-2.145	0.353
H7	1.274	-1.276
H8	-1.274	-1.276

	C1	H2	C3	C4	H5	H6	H7	H8
C1		1.0841	1.3766	1.3766	2.1468	2.1468	2.1429	2.1429
H2	1.0841		2.1133	2.1133	2.4469	2.4469	3.0828	3.0828
C3	1.3766	2.1133		2.4337	1.0786	3.4063	1.0810	2.7148
C4	1.3766	2.1133	2.4337		3.4063	1.0786	2.7148	1.0810
H5	2.1468	2.4469	1.0786	3.4063		4.2896	1.8473	3.7873
H6	2.1468	2.4469	3.4063	1.0786	4.2896		3.7873	1.8473
H7	2.1429	3.0828	1.0810	2.7148	1.8473	3.7873		2.5482
H8	2.1429	3.0828	2.7148	1.0810	3.7873	1.8473	2.5482

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

using model chemistry: MP3/TZVP

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	121.478	C1	C3	H7	120.909
C1	C4	H6	121.478	C1	C4	H8	120.909
H2	C1	C3	117.874	H2	C1	C4	117.874
C3	C1	C4	124.252	H5	C3	H7	117.613
H6	C4	H8	117.613

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3323	3107	14.89
2	A'	3320	3105	4.41
3	A'	3223	3015	0.04
4	A'	3217	3008	15.49
5	A'	3215	3006	8.27
6	A'	1567	1466	2.59
7	A'	1531	1432	0.50
8	A'	1444	1350	6.68
9	A'	1315	1229	0.93
10	A'	1148	1073	0.32
11	A'	1068	998	0.01
12	A'	957	895	0.03
13	A'	439	411	0.19
14	A"	991	927	45.28
15	A"	686	641	0.25
16	A"	670	627	80.90
17	A"	553	517	0.00
18	A"	510	477	6.36

	C1	H2	C3	C4	H5	H6	H7	H8
C1		1.0841	1.3768	1.3762	2.1471	2.1465	2.1428	2.1428
H2	1.0841		2.1137	2.1129	2.4476	2.4466	3.0828	3.0826
C3	1.3768	2.1137		2.4334	1.0786	3.4062	1.0809	2.7146
C4	1.3762	2.1129	2.4334		3.4061	1.0786	2.7139	1.0810
H5	2.1471	2.4476	1.0786	3.4061		4.2895	1.8477	3.7871
H6	2.1465	2.4466	3.4062	1.0786	4.2895		3.7864	1.8471
H7	2.1428	3.0828	1.0809	2.7139	1.8477	3.7864		2.5473
H8	2.1428	3.0826	2.7146	1.0810	3.7871	1.8471	2.5473

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	121.480	C1	C3	H7	120.875
C1	C4	H6	121.483	C1	C4	H8	120.927
H2	C1	C3	117.893	H2	C1	C4	117.871
C3	C1	C4	124.236	H5	C3	H7	117.646
H6	C4	H8	117.590

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

using model chemistry: MP3/TZVP

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS)

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