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	hartrees
Energy at 0K	-117.266556
Energy at 298.15K	-117.270810
HF Energy	-117.266556
Nuclear repulsion energy	64.631626

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3248	3150	16.92
2	A₁	3145	3051	0.91
3	A₁	3137	3043	17.17
4	A₁	1501	1456	1.89
5	A₁	1265	1227	1.28
6	A₁	1036	1005	0.01
7	A₁	426	413	0.06
8	A₂	780	757	0.00
9	A₂	551	534	0.00
10	B₁	1012	982	14.18
11	B₁	803	779	57.48
12	B₁	532	516	11.29
13	B₂	3245	3148	4.63
14	B₂	3138	3044	6.54
15	B₂	1505	1460	0.37
16	B₂	1404	1362	5.35
17	B₂	1214	1177	0.27
18	B₂	928	900	0.05

Atom	y (Å)	z (Å)
C1	0.000	0.443
H2	0.000	1.540
C3	1.232	-0.196
C4	-1.232	-0.196
H5	2.166	0.368
H6	-2.166	0.368
H7	1.300	-1.288
H8	-1.300	-1.288

	C1	H2	C3	C4	H5	H6	H7	H8
C1		1.0969	1.3880	1.3880	2.1671	2.1671	2.1646	2.1646
H2	1.0969		2.1289	2.1289	2.4624	2.4624	3.1123	3.1123
C3	1.3880	2.1289		2.4639	1.0915	3.4444	1.0938	2.7569
C4	1.3880	2.1289	2.4639		3.4444	1.0915	2.7569	1.0938
H5	2.1671	2.4624	1.0915	3.4444		4.3317	1.8694	3.8411
H6	2.1671	2.4624	3.4444	1.0915	4.3317		3.8411	1.8694
H7	2.1646	3.1123	1.0938	2.7569	1.8694	3.8411		2.5992
H8	2.1646	3.1123	2.7569	1.0938	3.8411	1.8694	2.5992

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	121.405	C1	C3	H7	120.977
C1	C4	H6	121.405	C1	C4	H8	120.977
H2	C1	C3	117.430	H2	C1	C4	117.430
C3	C1	C4	125.141	H5	C3	H7	117.618
H6	C4	H8	117.618

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

using model chemistry: B3LYP/cc-pVDZ

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	-0.080
2	H	-0.017
3	C	0.012
4	C	0.012
5	H	0.022
6	H	0.022
7	H	0.014
8	H	0.014

	x	y	z	Total
	0.000	0.000	0.079	0.079
CHELPG
AIM
ESP

<r²>	50.540
(<r²>)^1/2	7.109

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

using model chemistry: B3LYP/cc-pVDZ

States and conformations

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