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	hartrees
Energy at 0K	-117.246214
Energy at 298.15K	-117.250502
HF Energy	-117.246214
Nuclear repulsion energy	64.307820

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3278	3151	39.79
2	A₁	3166	3044	1.09
3	A₁	3156	3033	23.27
4	A₁	1528	1469	6.80
5	A₁	1275	1225	0.04
6	A₁	1036	996	1.02
7	A₁	429	412	0.06
8	A₂	837	805	0.00
9	A₂	552	531	0.00
10	B₁	1028	988	19.06
11	B₁	869	835	165.54
12	B₁	535	515	22.23
13	B₂	3270	3143	8.51
14	B₂	3155	3033	13.23
15	B₂	1520	1461	3.56
16	B₂	1432	1377	10.06
17	B₂	1230	1182	0.59
18	B₂	945	908	1.15

Atom	y (Å)	z (Å)
C1	0.000	0.447
H2	0.000	1.539
C3	1.243	-0.198
C4	-1.243	-0.198
H5	2.174	0.363
H6	-2.174	0.363
H7	1.314	-1.285
H8	-1.314	-1.285

	C1	H2	C3	C4	H5	H6	H7	H8
C1		1.0919	1.4008	1.4008	2.1758	2.1758	2.1742	2.1742
H2	1.0919		2.1365	2.1365	2.4719	2.4719	3.1147	3.1147
C3	1.4008	2.1365		2.4865	1.0869	3.4631	1.0887	2.7788
C4	1.4008	2.1365	2.4865		3.4631	1.0869	2.7788	1.0887
H5	2.1758	2.4719	1.0869	3.4631		4.3482	1.8583	3.8580
H6	2.1758	2.4719	3.4631	1.0869	4.3482		3.8580	1.8583
H7	2.1742	3.1147	1.0887	2.7788	1.8583	3.8580		2.6289
H8	2.1742	3.1147	2.7788	1.0887	3.8580	1.8583	2.6289

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	121.477	C1	C3	H7	121.189
C1	C4	H6	121.477	C1	C4	H8	121.189
H2	C1	C3	117.439	H2	C1	C4	117.439
C3	C1	C4	125.122	H5	C3	H7	117.334
H6	C4	H8	117.334

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

using model chemistry: B3LYPultrafine/SDD

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	0.027
2	H	0.203
3	C	-0.527
4	C	-0.527
5	H	0.205
6	H	0.205
7	H	0.207
8	H	0.207

	x	y	z	Total
	0.000	0.000	0.075	0.075
CHELPG
AIM
ESP

<r²>	50.918
(<r²>)^1/2	7.136

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

using model chemistry: B3LYPultrafine/SDD

States and conformations

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