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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	-116.890446
Energy at 298.15K	-116.894751
HF Energy	-116.478552
Nuclear repulsion energy	64.533731

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3297	3154	13.78
2	A₁	3198	3059	1.55
3	A₁	3187	3049	13.16
4	A₁	1541	1475	2.00
5	A₁	1294	1238	1.13
6	A₁	1056	1011	0.00
7	A₁	430	411	0.15
8	A₂	799	765	0.00
9	A₂	577	552	0.00
10	B₁	1041	995	19.39
11	B₁	815	780	64.73
12	B₁	549	526	11.70
13	B₂	3294	3151	4.08
14	B₂	3184	3046	7.98
15	B₂	1510	1444	0.06
16	B₂	1419	1358	5.87
17	B₂	1156	1106	0.30
18	B₂	939	899	0.04

Atom	y (Å)	z (Å)
C1	0.000	0.449
H2	0.000	1.548
C3	1.231	-0.198
C4	-1.231	-0.198
H5	2.170	0.362
H6	-2.170	0.362
H7	1.291	-1.293
H8	-1.291	-1.293

	C1	H2	C3	C4	H5	H6	H7	H8
C1		1.0988	1.3908	1.3908	2.1719	2.1719	2.1682	2.1682
H2	1.0988		2.1365	2.1365	2.4731	2.4731	3.1204	3.1204
C3	1.3908	2.1365		2.4615	1.0940	3.4469	1.0962	2.7487
C4	1.3908	2.1365	2.4615		3.4469	1.0940	2.7487	1.0962
H5	2.1719	2.4731	1.0940	3.4469		4.3404	1.8743	3.8362
H6	2.1719	2.4731	3.4469	1.0940	4.3404		3.8362	1.8743
H7	2.1682	3.1204	1.0962	2.7487	1.8743	3.8362		2.5813
H8	2.1682	3.1204	2.7487	1.0962	3.8362	1.8743	2.5813

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

using model chemistry: CCD/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	121.421	C1	C3	H7	120.885
C1	C4	H6	121.421	C1	C4	H8	120.885
H2	C1	C3	117.755	H2	C1	C4	117.755
C3	C1	C4	124.491	H5	C3	H7	117.694
H6	C4	H8	117.694

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3297	3154	13.74
2	A'	3294	3152	4.06
3	A'	3198	3060	1.85
4	A'	3187	3049	12.82
5	A'	3184	3046	7.98
6	A'	1541	1474	2.02
7	A'	1509	1444	0.06
8	A'	1419	1358	5.89
9	A'	1294	1238	1.13
10	A'	1155	1105	0.29
11	A'	1056	1011	0.00
12	A'	939	899	0.04
13	A'	430	411	0.16
14	A"	1040	995	19.39
15	A"	815	780	64.62
16	A"	799	764	0.06
17	A"	577	552	0.00
18	A"	550	526	11.77

Atom	x (Å)	y (Å)
C1	0.000	0.450
H2	-0.000	1.548
C3	-1.231	-0.199
C4	1.230	-0.198
H5	-2.171	0.361
H6	2.170	0.362
H7	-1.288	-1.294
H8	1.289	-1.293

	C1	H2	C3	C4	H5	H6	H7	H8
C1		1.0987	1.3911	1.3906	2.1724	2.1719	2.1676	2.1675
H2	1.0987		2.1372	2.1366	2.4742	2.4734	3.1202	3.1200
C3	1.3911	2.1372		2.4610	1.0940	3.4467	1.0961	2.7468
C4	1.3906	2.1366	2.4610		3.4466	1.0939	2.7464	1.0962
H5	2.1724	2.4742	1.0940	3.4466		4.3407	1.8750	3.8345
H6	2.1719	2.4734	3.4467	1.0939	4.3407		3.8340	1.8746
H7	2.1676	3.1202	1.0961	2.7464	1.8750	3.8340		2.5771
H8	2.1675	3.1200	2.7468	1.0962	3.8345	1.8746	2.5771

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	121.430	C1	C3	H7	120.804
C1	C4	H6	121.433	C1	C4	H8	120.837
H2	C1	C3	117.792	H2	C1	C4	117.777
C3	C1	C4	124.431	H5	C3	H7	117.766
H6	C4	H8	117.730

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

using model chemistry: CCD/cc-pVDZ

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS)

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