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	hartrees
Energy at 0K	-117.178202
Energy at 298.15K	-117.182413
HF Energy	-117.178202
Nuclear repulsion energy	63.845326

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3196	3178	44.58
2	A₁	3082	3065	0.92
3	A₁	3069	3052	25.18
4	A₁	1486	1478	6.28
5	A₁	1238	1231	0.02
6	A₁	1006	1001	1.03
7	A₁	416	414	0.10
8	A₂	811	807	0.00
9	A₂	534	531	0.00
10	B₁	997	992	20.32
11	B₁	844	839	163.19
12	B₁	519	517	22.34
13	B₂	3187	3170	9.17
14	B₂	3074	3058	12.86
15	B₂	1484	1476	3.94
16	B₂	1395	1387	8.21
17	B₂	1211	1205	1.12
18	B₂	919	914	1.12

Atom	y (Å)	z (Å)
C1	0.000	0.448
H2	0.000	1.548
C3	1.253	-0.199
C4	-1.253	-0.199
H5	2.189	0.369
H6	-2.189	0.369
H7	1.328	-1.293
H8	-1.328	-1.293

	C1	H2	C3	C4	H5	H6	H7	H8
C1		1.1004	1.4107	1.4107	2.1908	2.1908	2.1894	2.1894
H2	1.1004		2.1506	2.1506	2.4870	2.4870	3.1361	3.1361
C3	1.4107	2.1506		2.5069	1.0947	3.4893	1.0962	2.8033
C4	1.4107	2.1506	2.5069		3.4893	1.0947	2.8033	1.0962
H5	2.1908	2.4870	1.0947	3.4893		4.3788	1.8716	3.8898
H6	2.1908	2.4870	3.4893	1.0947	4.3788		3.8898	1.8716
H7	2.1894	3.1361	1.0962	2.8033	1.8716	3.8898		2.6555
H8	2.1894	3.1361	2.8033	1.0962	3.8898	1.8716	2.6555

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	121.451	C1	C3	H7	121.194
C1	C4	H6	121.451	C1	C4	H8	121.194
H2	C1	C3	117.308	H2	C1	C4	117.308
C3	C1	C4	125.384	H5	C3	H7	117.355
H6	C4	H8	117.355

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

using model chemistry: BLYP/SDD

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Number	Element	Mulliken
1	C	0.033
2	H	0.201
3	C	-0.527
4	C	-0.527
5	H	0.201
6	H	0.201
7	H	0.209
8	H	0.209

	x	y	z	Total
	0.000	0.000	0.086	0.086
CHELPG
AIM
ESP

<r²>	51.509
(<r²>)^1/2	7.177

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

using model chemistry: BLYP/SDD

States and conformations

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