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	hartrees
Energy at 0K	-117.228953
Energy at 298.15K	-117.233145
HF Energy	-117.228953
Nuclear repulsion energy	64.543939

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3156	3144	25.83
2	A₁	3065	3053	8.05
3	A₁	3045	3033	16.27
4	A₁	1478	1473	2.43
5	A₁	1236	1231	1.01
6	A₁	1010	1006	0.04
7	A₁	420	418	0.03
8	A₂	759	756	0.00
9	A₂	533	531	0.00
10	B₁	984	980	20.78
11	B₁	783	780	70.79
12	B₁	516	514	16.02
13	B₂	3153	3141	7.26
14	B₂	3059	3047	9.86
15	B₂	1478	1473	1.23
16	B₂	1391	1386	4.92
17	B₂	1197	1192	0.69
18	B₂	915	911	0.01

Atom	y (Å)	z (Å)
C1	0.000	0.442
H2	0.000	1.537
C3	1.236	-0.196
C4	-1.236	-0.196
H5	2.168	0.367
H6	-2.168	0.367
H7	1.309	-1.285
H8	-1.309	-1.285

	C1	H2	C3	C4	H5	H6	H7	H8
C1		1.0951	1.3916	1.3916	2.1696	2.1696	2.1674	2.1674
H2	1.0951		2.1294	2.1294	2.4640	2.4640	3.1113	3.1113
C3	1.3916	2.1294		2.4729	1.0888	3.4510	1.0912	2.7688
C4	1.3916	2.1294	2.4729		3.4510	1.0888	2.7688	1.0912
H5	2.1696	2.4640	1.0888	3.4510		4.3366	1.8619	3.8501
H6	2.1696	2.4640	3.4510	1.0888	4.3366		3.8501	1.8619
H7	2.1674	3.1113	1.0912	2.7688	1.8619	3.8501		2.6187
H8	2.1674	3.1113	2.7688	1.0912	3.8501	1.8619	2.6187

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	121.541	C1	C3	H7	121.143
C1	C4	H6	121.541	C1	C4	H8	121.143
H2	C1	C3	117.311	H2	C1	C4	117.311
C3	C1	C4	125.378	H5	C3	H7	117.316
H6	C4	H8	117.316

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

using model chemistry: BLYP/6-311G**

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	-0.109
2	H	0.089
3	C	-0.193
4	C	-0.193
5	H	0.105
6	H	0.105
7	H	0.099
8	H	0.099

	x	y	z	Total
	0.000	0.000	0.078	0.078
CHELPG
AIM
ESP

<r²>	50.874
(<r²>)^1/2	7.133

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

using model chemistry: BLYP/6-311G**

States and conformations

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