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	hartrees
Energy at 0K	-19.787257
Energy at 298.15K	-19.791409
HF Energy	-19.787257
Nuclear repulsion energy	35.324691

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3160	3143	41.52
2	A₁	3071	3054	0.76
3	A₁	3057	3040	20.69
4	A₁	1475	1467	2.98
5	A₁	1238	1232	0.18
6	A₁	996	991	0.54
7	A₁	406	404	0.02
8	A₂	768	764	0.00
9	A₂	537	534	0.00
10	B₁	1000	994	35.79
11	B₁	808	803	153.01
12	B₁	512	510	24.95
13	B₂	3152	3135	12.83
14	B₂	3065	3048	18.40
15	B₂	1484	1475	0.72
16	B₂	1366	1359	4.41
17	B₂	1189	1182	0.82
18	B₂	887	882	0.25

Atom	y (Å)	z (Å)
C1	0.000	0.462
H2	0.000	1.566
C3	1.255	-0.204
C4	-1.255	-0.204
H5	2.203	0.358
H6	-2.203	0.358
H7	1.314	-1.304
H8	-1.314	-1.304

	C1	H2	C3	C4	H5	H6	H7	H8
C1		1.1044	1.4202	1.4202	2.2055	2.2055	2.2012	2.2012
H2	1.1044		2.1693	2.1693	2.5124	2.5124	3.1566	3.1566
C3	1.4202	2.1693		2.5096	1.1023	3.5033	1.1020	2.7950
C4	1.4202	2.1693	2.5096		3.5033	1.1023	2.7950	1.1020
H5	2.2055	2.5124	1.1023	3.5033		4.4062	1.8849	3.8906
H6	2.2055	2.5124	3.5033	1.1023	4.4062		3.8906	1.8849
H7	2.2012	3.1566	1.1020	2.7950	1.8849	3.8906		2.6289
H8	2.2012	3.1566	2.7950	1.1020	3.8906	1.8849	2.6289

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	121.424	C1	C3	H7	121.032
C1	C4	H6	121.424	C1	C4	H8	121.032
H2	C1	C3	117.929	H2	C1	C4	117.929
C3	C1	C4	124.142	H5	C3	H7	117.544
H6	C4	H8	117.544

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

using model chemistry: BLYP/CEP-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	0.181
2	H	0.299
3	C	-0.685
4	C	-0.685
5	H	0.200
6	H	0.200
7	H	0.246
8	H	0.246

	x	y	z	Total
	0.000	0.000	0.104	0.104
CHELPG
AIM
ESP

<r²>	44.822
(<r²>)^1/2	6.695

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

using model chemistry: BLYP/CEP-31G*

States and conformations

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