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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	-116.921631
Energy at 298.15K	-116.925800
HF Energy	-116.481361
Nuclear repulsion energy	64.652332

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A₁	3308	3308
2	A₁	3208	3208
3	A₁	3200	3200
4	A₁	1552	1552
5	A₁	1286	1286
6	A₁	1043	1043
7	A₁	425	425
8	A₂	728	728
9	A₂	530	530
10	B₁	976	976
11	B₁	740	740
12	B₁	507	507
13	B₂	3306	3306
14	B₂	3199	3199
15	B₂	1543	1543
16	B₂	1442	1442
17	B₂	1205	1205
18	B₂	945	945

Atom	y (Å)	z (Å)
C1	0.000	0.453
H2	0.000	1.540
C3	1.232	-0.200
C4	-1.232	-0.200
H5	2.163	0.352
H6	-2.163	0.352
H7	1.289	-1.282
H8	-1.289	-1.282

	C1	H2	C3	C4	H5	H6	H7	H8
C1		1.0869	1.3946	1.3946	2.1656	2.1656	2.1616	2.1616
H2	1.0869		2.1319	2.1319	2.4682	2.4682	3.1026	3.1026
C3	1.3946	2.1319		2.4647	1.0818	3.4401	1.0840	2.7439
C4	1.3946	2.1319	2.4647		3.4401	1.0818	2.7439	1.0840
H5	2.1656	2.4682	1.0818	3.4401		4.3265	1.8530	3.8193
H6	2.1656	2.4682	3.4401	1.0818	4.3265		3.8193	1.8530
H7	2.1616	3.1026	1.0840	2.7439	1.8530	3.8193		2.5780
H8	2.1616	3.1026	2.7439	1.0840	3.8193	1.8530	2.5780

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

using model chemistry: QCISD(TQ)/6-31+G**

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	121.459	C1	C3	H7	120.902
C1	C4	H6	121.459	C1	C4	H8	120.902
H2	C1	C3	117.908	H2	C1	C4	117.908
C3	C1	C4	124.183	H5	C3	H7	117.639
H6	C4	H8	117.639

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3307	3307
2	A'	3303	3303
3	A'	3207	3207
4	A'	3200	3200
5	A'	3198	3198
6	A'	1554	1554
7	A'	1543	1543
8	A'	1443	1443
9	A'	1285	1285
10	A'	1204	1204
11	A'	1043	1043
12	A'	946	946
13	A'	423	423
14	A"	975	975
15	A"	739	739
16	A"	729	729
17	A"	532	532
18	A"	508	508

	C1	H2	C3	C4	H5	H6	H7	H8
C1		1.0870	1.3944	1.3946	2.1656	2.1658	2.1612	2.1625
H2	1.0870		2.1326	2.1316	2.4692	2.4678	3.1029	3.1029
C3	1.3944	2.1326		2.4644	1.0821	3.4399	1.0840	2.7447
C4	1.3946	2.1316	2.4644		3.4400	1.0819	2.7429	1.0840
H5	2.1656	2.4692	1.0821	3.4400		4.3266	1.8536	3.8204
H6	2.1658	2.4678	3.4399	1.0819	4.3266		3.8183	1.8521
H7	2.1612	3.1029	1.0840	2.7429	1.8536	3.8183		2.5781
H8	2.1625	3.1029	2.7447	1.0840	3.8204	1.8521	2.5781

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	121.450	C1	C3	H7	120.874
C1	C4	H6	121.472	C1	C4	H8	120.977
H2	C1	C3	117.974	H2	C1	C4	117.865
C3	C1	C4	124.161	H5	C3	H7	117.676
H6	C4	H8	117.551

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

using model chemistry: QCISD(TQ)/6-31+G**

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS)

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