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	hartrees
Energy at 0K	-117.184159
Energy at 298.15K	-117.188408
HF Energy	-117.184159
Nuclear repulsion energy	65.049359

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3295	3146	19.52
2	A₁	3199	3054	2.75
3	A₁	3185	3041	16.93
4	A₁	1545	1476	2.09
5	A₁	1291	1232	0.86
6	A₁	1052	1005	0.07
7	A₁	417	398	0.04
8	A₂	778	743	0.00
9	A₂	556	531	0.00
10	B₁	1022	976	16.38
11	B₁	804	767	80.18
12	B₁	535	511	13.77
13	B₂	3293	3144	5.54
14	B₂	3193	3049	8.50
15	B₂	1542	1472	0.33
16	B₂	1437	1372	4.94
17	B₂	1230	1175	0.19
18	B₂	939	896	0.07

Atom	y (Å)	z (Å)
C1	0.000	0.443
H2	0.000	1.531
C3	1.224	-0.196
C4	-1.224	-0.196
H5	2.154	0.359
H6	-2.154	0.359
H7	1.290	-1.278
H8	-1.290	-1.278

	C1	H2	C3	C4	H5	H6	H7	H8
C1		1.0879	1.3804	1.3804	2.1555	2.1555	2.1507	2.1507
H2	1.0879		2.1162	2.1162	2.4521	2.4521	3.0910	3.0910
C3	1.3804	2.1162		2.4477	1.0827	3.4229	1.0847	2.7368
C4	1.3804	2.1162	2.4477		3.4229	1.0827	2.7368	1.0847
H5	2.1555	2.4521	1.0827	3.4229		4.3077	1.8511	3.8129
H6	2.1555	2.4521	3.4229	1.0827	4.3077		3.8129	1.8511
H7	2.1507	3.0910	1.0847	2.7368	1.8511	3.8129		2.5794
H8	2.1507	3.0910	2.7368	1.0847	3.8129	1.8511	2.5794

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	121.655	C1	C3	H7	121.031
C1	C4	H6	121.655	C1	C4	H8	121.031
H2	C1	C3	117.550	H2	C1	C4	117.550
C3	C1	C4	124.900	H5	C3	H7	117.314
H6	C4	H8	117.314

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

using model chemistry: B1B95/6-31G**

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	-0.071
2	H	0.155
3	C	-0.367
4	C	-0.367
5	H	0.164
6	H	0.164
7	H	0.161
8	H	0.161

	x	y	z	Total
	0.000	0.000	0.073	0.073
CHELPG
AIM
ESP

<r²>	49.763
(<r²>)^1/2	7.054

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

using model chemistry: B1B95/6-31G**

States and conformations

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