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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	-117.002341
Energy at 298.15K	-117.006694
HF Energy	-116.511513
Nuclear repulsion energy	65.266217

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3290	3072	11.38
2	A₁	3196	2984	0.96
3	A₁	3187	2976	11.47
4	A₁	1556	1453	3.11
5	A₁	1306	1220	1.09
6	A₁	1062	992	0.01
7	A₁	432	404	0.22
8	A₂	831	775	0.00
9	A₂	587	548	0.00
10	B₁	1057	987	22.33
11	B₁	851	795	77.22
12	B₁	558	521	15.09
13	B₂	3288	3070	3.38
14	B₂	3183	2972	7.42
15	B₂	1523	1422	0.49
16	B₂	1435	1340	7.07
17	B₂	1146	1070	0.42
18	B₂	948	885	0.03

Atom	y (Å)	z (Å)
C1	0.000	0.446
H2	0.000	1.529
C3	1.218	-0.197
C4	-1.218	-0.197
H5	2.145	0.355
H6	-2.145	0.355
H7	1.274	-1.276
H8	-1.274	-1.276

	C1	H2	C3	C4	H5	H6	H7	H8
C1		1.0833	1.3772	1.3772	2.1471	2.1471	2.1420	2.1420
H2	1.0833		2.1124	2.1124	2.4455	2.4455	3.0809	3.0809
C3	1.3772	2.1124		2.4365	1.0786	3.4083	1.0808	2.7162
C4	1.3772	2.1124	2.4365		3.4083	1.0786	2.7162	1.0808
H5	2.1471	2.4455	1.0786	3.4083		4.2904	1.8487	3.7884
H6	2.1471	2.4455	3.4083	1.0786	4.2904		3.7884	1.8487
H7	2.1420	3.0809	1.0808	2.7162	1.8487	3.7884		2.5486
H8	2.1420	3.0809	2.7162	1.0808	3.7884	1.8487	2.5486

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

using model chemistry: CCD/cc-pVTZ

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	121.450	C1	C3	H7	120.776
C1	C4	H6	121.450	C1	C4	H8	120.776
H2	C1	C3	117.801	H2	C1	C4	117.801
C3	C1	C4	124.397	H5	C3	H7	117.774
H6	C4	H8	117.774

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3290	3072	11.41
2	A'	3287	3069	3.38
3	A'	3196	2984	1.12
4	A'	3187	2976	11.27
5	A'	3183	2972	7.43
6	A'	1556	1453	3.12
7	A'	1523	1422	0.48
8	A'	1435	1340	7.13
9	A'	1306	1220	1.09
10	A'	1146	1070	0.40
11	A'	1063	992	0.01
12	A'	948	885	0.03
13	A'	433	404	0.22
14	A"	1057	987	22.33
15	A"	851	795	77.18
16	A"	831	775	0.05
17	A"	587	548	0.00
18	A"	558	521	15.09

	C1	H2	C3	C4	H5	H6	H7	H8
C1		1.0833	1.3774	1.3769	2.1474	2.1468	2.1417	2.1418
H2	1.0833		2.1128	2.1120	2.4462	2.4452	3.0809	3.0807
C3	1.3774	2.1128		2.4362	1.0786	3.4081	1.0807	2.7158
C4	1.3769	2.1120	2.4362		3.4081	1.0786	2.7151	1.0808
H5	2.1474	2.4462	1.0786	3.4081		4.2904	1.8491	3.7881
H6	2.1468	2.4452	3.4081	1.0786	4.2904		3.7874	1.8486
H7	2.1417	3.0809	1.0807	2.7151	1.8491	3.7874		2.5473
H8	2.1418	3.0807	2.7158	1.0808	3.7881	1.8486	2.5473

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	121.453	C1	C3	H7	120.736
C1	C4	H6	121.452	C1	C4	H8	120.784
H2	C1	C3	117.826	H2	C1	C4	117.798
C3	C1	C4	124.376	H5	C3	H7	117.811
H6	C4	H8	117.764

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

using model chemistry: CCD/cc-pVTZ

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS)

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