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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	-116.935508
Energy at 298.15K	-116.939687
HF Energy	-116.508415
Nuclear repulsion energy	65.207621

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3304	3132	15.94
2	A₁	3206	3039	0.12
3	A₁	3198	3032	15.98
4	A₁	1564	1482	2.40
5	A₁	1310	1242	0.88
6	A₁	1064	1008	0.01
7	A₁	438	416	0.17
8	A₂	694	658	0.00
9	A₂	552	523	0.00
10	B₁	988	937	42.75
11	B₁	683	647	78.62
12	B₁	513	486	7.97
13	B₂	3301	3129	4.82
14	B₂	3197	3030	9.32
15	B₂	1529	1450	0.46
16	B₂	1443	1368	5.90
17	B₂	1154	1094	0.21
18	B₂	955	905	0.02

Atom	y (Å)	z (Å)
C1	0.000	0.446
H2	0.000	1.532
C3	1.219	-0.197
C4	-1.219	-0.197
H5	2.147	0.354
H6	-2.147	0.354
H7	1.278	-1.278
H8	-1.278	-1.278

	C1	H2	C3	C4	H5	H6	H7	H8
C1		1.0854	1.3780	1.3780	2.1493	2.1493	2.1458	2.1458
H2	1.0854		2.1152	2.1152	2.4491	2.4491	3.0863	3.0863
C3	1.3780	2.1152		2.4372	1.0799	3.4107	1.0821	2.7201
C4	1.3780	2.1152	2.4372		3.4107	1.0799	2.7201	1.0821
H5	2.1493	2.4491	1.0799	3.4107		4.2946	1.8489	3.7938
H6	2.1493	2.4491	3.4107	1.0799	4.2946		3.7938	1.8489
H7	2.1458	3.0863	1.0821	2.7201	1.8489	3.7938		2.5553
H8	2.1458	3.0863	2.7201	1.0821	3.7938	1.8489	2.5553

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

using model chemistry: CCD/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	121.480	C1	C3	H7	120.964
C1	C4	H6	121.480	C1	C4	H8	120.964
H2	C1	C3	117.835	H2	C1	C4	117.835
C3	C1	C4	124.330	H5	C3	H7	117.556
H6	C4	H8	117.556

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3304	3132	15.99
2	A'	3301	3129	4.80
3	A'	3206	3039	0.06
4	A'	3198	3032	15.99
5	A'	3197	3030	9.34
6	A'	1564	1482	2.40
7	A'	1529	1450	0.46
8	A'	1443	1368	5.91
9	A'	1310	1242	0.88
10	A'	1154	1094	0.21
11	A'	1064	1008	0.01
12	A'	955	905	0.02
13	A'	439	416	0.17
14	A"	988	937	42.76
15	A"	694	658	0.33
16	A"	683	647	78.33
17	A"	552	523	0.00
18	A"	513	486	7.93

Atom	x (Å)	y (Å)
C1	0.000	0.447
H2	-0.000	1.532
C3	-1.219	-0.197
C4	1.218	-0.197
H5	-2.148	0.353
H6	2.147	0.355
H7	-1.277	-1.278
H8	1.278	-1.277

	C1	H2	C3	C4	H5	H6	H7	H8
C1		1.0854	1.3783	1.3777	2.1496	2.1490	2.1457	2.1457
H2	1.0854		2.1155	2.1148	2.4496	2.4488	3.0863	3.0861
C3	1.3783	2.1155		2.4369	1.0800	3.4106	1.0821	2.7199
C4	1.3777	2.1148	2.4369		3.4105	1.0799	2.7193	1.0822
H5	2.1496	2.4496	1.0800	3.4105		4.2946	1.8492	3.7937
H6	2.1490	2.4488	3.4106	1.0799	4.2946		3.7930	1.8487
H7	2.1457	3.0863	1.0821	2.7193	1.8492	3.7930		2.5546
H8	2.1457	3.0861	2.7199	1.0822	3.7937	1.8487	2.5546

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	121.480	C1	C3	H7	120.934
C1	C4	H6	121.484	C1	C4	H8	120.982
H2	C1	C3	117.852	H2	C1	C4	117.833
C3	C1	C4	124.316	H5	C3	H7	117.586
H6	C4	H8	117.534

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

using model chemistry: CCD/TZVP

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS)

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