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	hartrees
Energy at 0K	-117.128882
Energy at 298.15K	-117.133149
HF Energy	-117.000914
Nuclear repulsion energy	64.892248

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3301	3144	16.86
2	A₁	3200	3048	1.17
3	A₁	3193	3041	16.92
4	A₁	1549	1475	2.62
5	A₁	1292	1230	0.89
6	A₁	1052	1002	0.06
7	A₁	430	410	0.08
8	A₂	786	748	0.00
9	A₂	557	531	0.00
10	B₁	1018	969	27.56
11	B₁	806	768	93.98
12	B₁	532	507	20.53
13	B₂	3299	3142	4.58
14	B₂	3194	3042	8.45
15	B₂	1535	1462	1.14
16	B₂	1440	1371	4.60
17	B₂	1204	1147	0.40
18	B₂	948	903	0.03

Atom	y (Å)	z (Å)
C1	0.000	0.446
H2	0.000	1.533
C3	1.228	-0.197
C4	-1.228	-0.197
H5	2.156	0.358
H6	-2.156	0.358
H7	1.291	-1.279
H8	-1.291	-1.279

	C1	H2	C3	C4	H5	H6	H7	H8
C1		1.0869	1.3863	1.3863	2.1582	2.1582	2.1547	2.1547
H2	1.0869		2.1216	2.1216	2.4558	2.4558	3.0942	3.0942
C3	1.3863	2.1216		2.4562	1.0815	3.4296	1.0837	2.7417
C4	1.3863	2.1216	2.4562		3.4296	1.0815	2.7417	1.0837
H5	2.1582	2.4558	1.0815	3.4296		4.3127	1.8513	3.8163
H6	2.1582	2.4558	3.4296	1.0815	4.3127		3.8163	1.8513
H7	2.1547	3.0942	1.0837	2.7417	1.8513	3.8163		2.5823
H8	2.1547	3.0942	2.7417	1.0837	3.8163	1.8513	2.5823

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	121.489	C1	C3	H7	120.979
C1	C4	H6	121.489	C1	C4	H8	120.979
H2	C1	C3	117.643	H2	C1	C4	117.643
C3	C1	C4	124.715	H5	C3	H7	117.532
H6	C4	H8	117.532

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

using model chemistry: B2PLYP/6-31+G**

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	0.050
2	H	0.135
3	C	-0.369
4	C	-0.369
5	H	0.140
6	H	0.140
7	H	0.137
8	H	0.137

	x	y	z	Total
	0.000	0.000	0.064	0.064
CHELPG
AIM
ESP

<r²>	50.580
(<r²>)^1/2	7.112

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

using model chemistry: B2PLYP/6-31+G**

States and conformations

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