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	hartrees
Energy at 0K	-116.618960
Energy at 298.15K	-116.623153
HF Energy	-116.618960
Nuclear repulsion energy	65.202325

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3177	3142	6.01
2	A₁	3073	3040	4.50
3	A₁	3064	3030	6.33
4	A₁	1455	1439	4.18
5	A₁	1244	1230	2.43
6	A₁	1016	1005	0.11
7	A₁	408	404	0.06
8	A₂	775	767	0.00
9	A₂	531	526	0.00
10	B₁	981	971	19.51
11	B₁	806	798	79.13
12	B₁	512	506	18.70
13	B₂	3175	3141	1.35
14	B₂	3070	3036	1.24
15	B₂	1506	1490	2.31
16	B₂	1361	1346	10.50
17	B₂	1212	1199	1.64
18	B₂	894	884	0.11

Atom	y (Å)	z (Å)
C1	0.000	0.442
H2	0.000	1.539
C3	1.215	-0.195
C4	-1.215	-0.195
H5	2.153	0.360
H6	-2.153	0.360
H7	1.269	-1.286
H8	-1.269	-1.286

	C1	H2	C3	C4	H5	H6	H7	H8
C1		1.0961	1.3721	1.3721	2.1543	2.1543	2.1447	2.1447
H2	1.0961		2.1170	2.1170	2.4542	2.4542	3.0969	3.0969
C3	1.3721	2.1170		2.4300	1.0896	3.4131	1.0926	2.7134
C4	1.3721	2.1170	2.4300		3.4131	1.0896	2.7134	1.0926
H5	2.1543	2.4542	1.0896	3.4131		4.3054	1.8683	3.7974
H6	2.1543	2.4542	3.4131	1.0896	4.3054		3.7974	1.8683
H7	2.1447	3.0969	1.0926	2.7134	1.8683	3.7974		2.5387
H8	2.1447	3.0969	2.7134	1.0926	3.7974	1.8683	2.5387

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	121.693	C1	C3	H7	120.537
C1	C4	H6	121.693	C1	C4	H8	120.537
H2	C1	C3	117.686	H2	C1	C4	117.686
C3	C1	C4	124.628	H5	C3	H7	117.770
H6	C4	H8	117.770

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

using model chemistry: LSDA/cc-pVTZ

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	-0.043
2	H	0.125
3	C	-0.276
4	C	-0.276
5	H	0.120
6	H	0.120
7	H	0.115
8	H	0.115

	x	y	z	Total
	0.000	0.000	0.078	0.078
CHELPG
AIM
ESP

<r²>	49.859
(<r²>)^1/2	7.061

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

using model chemistry: LSDA/cc-pVTZ

States and conformations

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