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	hartrees
Energy at 0K	-116.489651
Energy at 298.15K	-116.493977
HF Energy	-116.489651
Nuclear repulsion energy	64.939567

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3390	3066	38.79
2	A₁	3308	2992	6.55
3	A₁	3294	2979	19.21
4	A₁	1634	1478	2.45
5	A₁	1336	1208	0.38
6	A₁	1068	966	0.04
7	A₁	452	409	0.09
8	A₂	776	702	0.00
9	A₂	571	516	0.00
10	B₁	1028	930	26.08
11	B₁	795	719	87.80
12	B₁	546	494	16.50
13	B₂	3386	3062	12.15
14	B₂	3290	2975	23.20
15	B₂	1626	1470	0.26
16	B₂	1529	1383	3.93
17	B₂	1236	1118	0.14
18	B₂	1003	907	0.02

Atom	y (Å)	z (Å)
C1	0.000	0.447
H2	0.000	1.526
C3	1.230	-0.198
C4	-1.230	-0.198
H5	2.152	0.354
H6	-2.152	0.354
H7	1.298	-1.272
H8	-1.298	-1.272

	C1	H2	C3	C4	H5	H6	H7	H8
C1		1.0783	1.3893	1.3893	2.1537	2.1537	2.1544	2.1544
H2	1.0783		2.1177	2.1177	2.4499	2.4499	3.0841	3.0841
C3	1.3893	2.1177		2.4605	1.0743	3.4268	1.0760	2.7471
C4	1.3893	2.1177	2.4605		3.4268	1.0743	2.7471	1.0760
H5	2.1537	2.4499	1.0743	3.4268		4.3034	1.8365	3.8141
H6	2.1537	2.4499	3.4268	1.0743	4.3034		3.8141	1.8365
H7	2.1544	3.0841	1.0760	2.7471	1.8365	3.8141		2.5966
H8	2.1544	3.0841	2.7471	1.0760	3.8141	1.8365	2.5966

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	121.380	C1	C3	H7	121.309
C1	C4	H6	121.380	C1	C4	H8	121.309
H2	C1	C3	117.682	H2	C1	C4	117.682
C3	C1	C4	124.636	H5	C3	H7	117.311
H6	C4	H8	117.311

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

using model chemistry: HF/6-311G*

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	-0.221
2	H	0.210
3	C	-0.440
4	C	-0.440
5	H	0.225
6	H	0.225
7	H	0.220
8	H	0.220

	x	y	z	Total
	0.000	0.000	0.041	0.041
CHELPG
AIM
ESP

<r²>	50.341
(<r²>)^1/2	7.095

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

using model chemistry: HF/6-311G*

States and conformations

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