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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	-116.899249
Energy at 298.15K	-116.903493
HF Energy	-116.476858
Nuclear repulsion energy	64.835861

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3329	3134	22.01
2	A₁	3231	3041	0.09
3	A₁	3221	3032	19.49
4	A₁	1573	1481	1.33
5	A₁	1302	1225	0.64
6	A₁	1057	995	0.00
7	A₁	431	406	0.15
8	A₂	757	713	0.00
9	A₂	559	526	0.00
10	B₁	1006	947	20.21
11	B₁	767	722	65.51
12	B₁	533	502	10.15
13	B₂	3326	3131	7.13
14	B₂	3221	3032	10.73
15	B₂	1556	1465	0.02
16	B₂	1456	1371	2.53
17	B₂	1207	1136	0.02
18	B₂	956	900	0.00

Atom	y (Å)	z (Å)
C1	0.000	0.451
H2	0.000	1.536
C3	1.229	-0.199
C4	-1.229	-0.199
H5	2.159	0.350
H6	-2.159	0.350
H7	1.287	-1.279
H8	-1.287	-1.279

	C1	H2	C3	C4	H5	H6	H7	H8
C1		1.0852	1.3896	1.3896	2.1613	2.1613	2.1559	2.1559
H2	1.0852		2.1255	2.1255	2.4632	2.4632	3.0952	3.0952
C3	1.3896	2.1255		2.4572	1.0801	3.4317	1.0822	2.7376
C4	1.3896	2.1255	2.4572		3.4317	1.0801	2.7376	1.0822
H5	2.1613	2.4632	1.0801	3.4317		4.3180	1.8482	3.8114
H6	2.1613	2.4632	3.4317	1.0801	4.3180		3.8114	1.8482
H7	2.1559	3.0952	1.0822	2.7376	1.8482	3.8114		2.5733
H8	2.1559	3.0952	2.7376	1.0822	3.8114	1.8482	2.5733

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

using model chemistry: QCISD/6-31G**

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	121.619	C1	C3	H7	120.925
C1	C4	H6	121.619	C1	C4	H8	120.925
H2	C1	C3	117.852	H2	C1	C4	117.852
C3	C1	C4	124.297	H5	C3	H7	117.457
H6	C4	H8	117.457

	C1	H2	C3	C4	H5	H6	H7	H8
C1		1.0852	1.3896	1.3894	2.1615	2.1613	2.1557	2.1558
H2	1.0852		2.1257	2.1254	2.4635	2.4632	3.0952	3.0951
C3	1.3896	2.1257		2.4570	1.0802	3.4316	1.0822	2.7373
C4	1.3894	2.1254	2.4570		3.4316	1.0801	2.7370	1.0822
H5	2.1615	2.4635	1.0802	3.4316		4.3180	1.8483	3.8112
H6	2.1613	2.4632	3.4316	1.0801	4.3180		3.8109	1.8481
H7	2.1557	3.0952	1.0822	2.7370	1.8483	3.8109		2.5726
H8	2.1558	3.0951	2.7373	1.0822	3.8112	1.8481	2.5726

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	121.623	C1	C3	H7	120.907
C1	C4	H6	121.629	C1	C4	H8	120.928
H2	C1	C3	117.862	H2	C1	C4	117.852
C3	C1	C4	124.286	H5	C3	H7	117.470
H6	C4	H8	117.444

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

using model chemistry: QCISD/6-31G**

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS)

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