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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	-116.918737
Energy at 298.15K	-116.922981
HF Energy	-116.482521
Nuclear repulsion energy	64.247914

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3266	3164	16.53
2	A₁	3177	3077	5.11
3	A₁	3160	3062	9.48
4	A₁	1522	1474	2.00
5	A₁	1268	1228	1.19
6	A₁	1032	1000	0.01
7	A₁	423	409	0.26
8	A₂	780	756	0.00
9	A₂	547	530	0.00
10	B₁	989	958	25.03
11	B₁	798	773	67.35
12	B₁	527	511	15.90
13	B₂	3263	3161	5.29
14	B₂	3156	3058	9.08
15	B₂	1513	1466	0.70
16	B₂	1415	1371	2.61
17	B₂	1188	1151	0.32
18	B₂	926	897	0.03

Atom	y (Å)	z (Å)
C1	0.000	0.454
H2	0.000	1.551
C3	1.239	-0.200
C4	-1.239	-0.200
H5	2.177	0.360
H6	-2.177	0.360
H7	1.296	-1.294
H8	-1.296	-1.294

	C1	H2	C3	C4	H5	H6	H7	H8
C1		1.0975	1.4008	1.4008	2.1793	2.1793	2.1761	2.1761
H2	1.0975		2.1455	2.1455	2.4821	2.4821	3.1268	3.1268
C3	1.4008	2.1455		2.4771	1.0931	3.4614	1.0953	2.7604
C4	1.4008	2.1455	2.4771		3.4614	1.0931	2.7604	1.0953
H5	2.1793	2.4821	1.0931	3.4614		4.3544	1.8740	3.8468
H6	2.1793	2.4821	3.4614	1.0931	4.3544		3.8468	1.8740
H7	2.1761	3.1268	1.0953	2.7604	1.8740	3.8468		2.5918
H8	2.1761	3.1268	2.7604	1.0953	3.8468	1.8740	2.5918

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

using model chemistry: QCISD/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	121.327	C1	C3	H7	120.850
C1	C4	H6	121.327	C1	C4	H8	120.850
H2	C1	C3	117.849	H2	C1	C4	117.849
C3	C1	C4	124.302	H5	C3	H7	117.823
H6	C4	H8	117.823

	hartrees
Energy at 0K	-116.918736
Energy at 298.15K	-116.922983
HF Energy	-116.482508
Nuclear repulsion energy	64.249633

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3266	3164	15.27
2	A'	3262	3160	6.56
3	A'	3176	3077	5.22
4	A'	3160	3061	9.30
5	A'	3155	3057	9.09
6	A'	1522	1474	2.03
7	A'	1513	1466	0.70
8	A'	1415	1371	2.61
9	A'	1268	1229	1.19
10	A'	1187	1150	0.33
11	A'	1032	1000	0.01
12	A'	926	897	0.03
13	A'	423	410	0.26
14	A"	989	958	25.05
15	A"	799	774	67.32
16	A"	780	756	0.03
17	A"	548	531	0.00
18	A"	528	512	15.92

Atom	x (Å)	y (Å)
C1	0.000	0.455
H2	-0.002	1.552
C3	-1.238	-0.202
C4	1.238	-0.199
H5	-2.178	0.356
H6	2.177	0.360
H7	-1.293	-1.296
H8	1.294	-1.293

	C1	H2	C3	C4	H5	H6	H7	H8
C1		1.0975	1.4015	1.4002	2.1804	2.1794	2.1765	2.1743
H2	1.0975		2.1460	2.1458	2.4831	2.4840	3.1272	3.1262
C3	1.4015	2.1460		2.4764	1.0935	3.4615	1.0953	2.7568
C4	1.4002	2.1458	2.4764		3.4613	1.0930	2.7590	1.0953
H5	2.1804	2.4831	1.0935	3.4613		4.3556	1.8744	3.8437
H6	2.1794	2.4840	3.4615	1.0930	4.3556		3.8456	1.8745
H7	2.1765	3.1272	1.0953	2.7590	1.8744	3.8456		2.5869
H8	2.1743	3.1262	2.7568	1.0953	3.8437	1.8745	2.5869

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	121.342	C1	C3	H7	120.829
C1	C4	H6	121.403	C1	C4	H8	120.725
H2	C1	C3	117.840	H2	C1	C4	117.928
C3	C1	C4	124.232	H5	C3	H7	117.830
H6	C4	H8	117.872

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

using model chemistry: QCISD/aug-cc-pVDZ

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS)

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