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	hartrees
Energy at 0K	-117.165772
Energy at 298.15K	-117.160973
HF Energy	-117.270873
Nuclear repulsion energy	64.950894

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3250	3136	17.17
2	A₁	3156	3045	3.53
3	A₁	3140	3030	14.68
4	A₁	1519	1466	2.04
5	A₁	1271	1226	1.05
6	A₁	1041	1005	0.00
7	A₁	422	407	0.11
8	A₂	784	757	0.00
9	A₂	556	536	0.00
10	B₁	1023	987	12.05
11	B₁	808	779	59.99
12	B₁	537	518	10.63
13	B₂	3247	3134	4.53
14	B₂	3149	3039	6.74
15	B₂	1509	1456	0.29
16	B₂	1421	1371	4.81
17	B₂	1220	1177	0.06
18	B₂	932	900	0.01

Atom	y (Å)	z (Å)
C1	0.000	0.441
H2	0.000	1.530
C3	1.227	-0.195
C4	-1.227	-0.195
H5	2.157	0.361
H6	-2.157	0.361
H7	1.297	-1.278
H8	-1.297	-1.278

	C1	H2	C3	C4	H5	H6	H7	H8
C1		1.0891	1.3825	1.3825	2.1583	2.1583	2.1536	2.1536
H2	1.0891		2.1172	2.1172	2.4531	2.4531	3.0933	3.0933
C3	1.3825	2.1172		2.4550	1.0831	3.4297	1.0854	2.7471
C4	1.3825	2.1172	2.4550		3.4297	1.0831	2.7471	1.0854
H5	2.1583	2.4531	1.0831	3.4297		4.3137	1.8512	3.8233
H6	2.1583	2.4531	3.4297	1.0831	4.3137		3.8233	1.8512
H7	2.1536	3.0933	1.0854	2.7471	1.8512	3.8233		2.5941
H8	2.1536	3.0933	2.7471	1.0854	3.8233	1.8512	2.5941

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	121.549	C1	C3	H7	121.020
C1	C4	H6	121.549	C1	C4	H8	121.020
H2	C1	C3	117.538	H2	C1	C4	117.538
C3	C1	C4	124.923	H5	C3	H7	117.431
H6	C4	H8	117.431

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

using model chemistry: G4

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	0.064
2	H	0.087
3	C	-0.305
4	C	-0.305
5	H	0.117
6	H	0.117
7	H	0.112
8	H	0.112

	x	y	z	Total
	0.000	0.000	0.073	0.073
CHELPG
AIM
ESP

<r²>	50.009
(<r²>)^1/2	7.072

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

using model chemistry: G4

States and conformations

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