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	hartrees
Energy at 0K	-117.168858
Energy at 298.15K	-117.173093
HF Energy	-117.168858
Nuclear repulsion energy	64.250413

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3188	3164	35.92
2	A₁	3092	3068	6.67
3	A₁	3065	3042	20.36
4	A₁	1514	1502	1.79
5	A₁	1262	1253	0.49
6	A₁	1028	1020	0.10
7	A₁	426	423	0.00
8	A₂	783	777	0.00
9	A₂	539	535	0.00
10	B₁	1000	992	14.99
11	B₁	810	804	87.38
12	B₁	529	525	13.19
13	B₂	3183	3159	9.68
14	B₂	3086	3062	12.49
15	B₂	1505	1494	0.91
16	B₂	1431	1420	4.15
17	B₂	1234	1225	0.14
18	B₂	940	933	0.05

Atom	y (Å)	z (Å)
C1	0.000	0.445
H2	0.000	1.543
C3	1.243	-0.197
C4	-1.243	-0.197
H5	2.179	0.365
H6	-2.179	0.365
H7	1.318	-1.289
H8	-1.318	-1.289

	C1	H2	C3	C4	H5	H6	H7	H8
C1		1.0982	1.3989	1.3989	2.1803	2.1803	2.1779	2.1779
H2	1.0982		2.1386	2.1386	2.4771	2.4771	3.1236	3.1236
C3	1.3989	2.1386		2.4857	1.0918	3.4675	1.0940	2.7840
C4	1.3989	2.1386	2.4857		3.4675	1.0918	2.7840	1.0940
H5	2.1803	2.4771	1.0918	3.4675		4.3577	1.8640	3.8683
H6	2.1803	2.4771	3.4675	1.0918	4.3577		3.8683	1.8640
H7	2.1779	3.1236	1.0940	2.7840	1.8640	3.8683		2.6366
H8	2.1779	3.1236	2.7840	1.0940	3.8683	1.8640	2.6366

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	121.691	C1	C3	H7	121.281
C1	C4	H6	121.691	C1	C4	H8	121.281
H2	C1	C3	117.326	H2	C1	C4	117.326
C3	C1	C4	125.349	H5	C3	H7	117.027
H6	C4	H8	117.027

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

using model chemistry: BLYP/6-31G

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	-0.020
2	H	0.098
3	C	-0.259
4	C	-0.259
5	H	0.110
6	H	0.110
7	H	0.109
8	H	0.109

	x	y	z	Total
	0.000	0.000	0.087	0.087
CHELPG
AIM
ESP

<r²>	50.998
(<r²>)^1/2	7.141

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

using model chemistry: BLYP/6-31G

States and conformations

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