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	hartrees
Energy at 0K	-117.246218
Energy at 298.15K	-117.250506
HF Energy	-117.246218
Nuclear repulsion energy	64.307651

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3278	3152	39.88
2	A₁	3167	3045	1.25
3	A₁	3156	3034	23.06
4	A₁	1528	1469	6.79
5	A₁	1275	1225	0.04
6	A₁	1036	996	1.02
7	A₁	428	411	0.06
8	A₂	838	806	0.00
9	A₂	554	533	0.00
10	B₁	1029	989	19.49
11	B₁	870	836	164.85
12	B₁	535	514	22.49
13	B₂	3271	3144	8.51
14	B₂	3156	3034	13.23
15	B₂	1520	1461	3.57
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		2.1364	2.1364	2.4719	2.4719	3.1147	3.1147
C3	1.4008	2.1364		2.4865	1.0869	3.4632	1.0887	2.7789
C4	1.4008	2.1364	2.4865		3.4632	1.0869	2.7789	1.0887
H5	2.1758	2.4719	1.0869	3.4632		4.3483	1.8583	3.8581
H6	2.1758	2.4719	3.4632	1.0869	4.3483		3.8581	1.8583
H7	2.1742	3.1147	1.0887	2.7789	1.8583	3.8581		2.6290
H8	2.1742	3.1147	2.7789	1.0887	3.8581	1.8583	2.6290

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	121.477	C1	C3	H7	121.190
C1	C4	H6	121.477	C1	C4	H8	121.190
H2	C1	C3	117.438	H2	C1	C4	117.438
C3	C1	C4	125.123	H5	C3	H7	117.333
H6	C4	H8	117.333

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

using model chemistry: B3LYP/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	0.204
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>	50.919
(<r²>)^1/2	7.136

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

using model chemistry: B3LYP/SDD

States and conformations

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