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	hartrees
Energy at 0K	-117.197681
Energy at 298.15K	-117.201931
HF Energy	-117.197681
Nuclear repulsion energy	65.009875

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3289	3146	16.47
2	A₁	3188	3050	0.99
3	A₁	3181	3043	17.15
4	A₁	1527	1461	2.93
5	A₁	1279	1224	1.08
6	A₁	1045	999	0.12
7	A₁	417	399	0.05
8	A₂	793	759	0.00
9	A₂	552	528	0.00
10	B₁	1016	971	23.32
11	B₁	819	784	97.02
12	B₁	529	506	21.42
13	B₂	3287	3145	4.10
14	B₂	3182	3044	7.34
15	B₂	1530	1463	1.55
16	B₂	1423	1361	5.30
17	B₂	1222	1169	1.07
18	B₂	933	893	0.07

Atom	y (Å)	z (Å)
C1	0.000	0.444
H2	0.000	1.531
C3	1.225	-0.196
C4	-1.225	-0.196
H5	2.154	0.360
H6	-2.154	0.360
H7	1.290	-1.279
H8	-1.290	-1.279

	C1	H2	C3	C4	H5	H6	H7	H8
C1		1.0875	1.3820	1.3820	2.1552	2.1552	2.1516	2.1516
H2	1.0875		2.1175	2.1175	2.4515	2.4515	3.0916	3.0916
C3	1.3820	2.1175		2.4500	1.0823	3.4240	1.0844	2.7378
C4	1.3820	2.1175	2.4500		3.4240	1.0823	2.7378	1.0844
H5	2.1552	2.4515	1.0823	3.4240		4.3071	1.8522	3.8132
H6	2.1552	2.4515	3.4240	1.0823	4.3071		3.8132	1.8522
H7	2.1516	3.0916	1.0844	2.7378	1.8522	3.8132		2.5794
H8	2.1516	3.0916	2.7378	1.0844	3.8132	1.8522	2.5794

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	121.516	C1	C3	H7	120.997
C1	C4	H6	121.516	C1	C4	H8	120.997
H2	C1	C3	117.575	H2	C1	C4	117.575
C3	C1	C4	124.849	H5	C3	H7	117.487
H6	C4	H8	117.487

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

using model chemistry: B1B95/6-31+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	0.079
2	H	0.147
3	C	-0.413
4	C	-0.413
5	H	0.152
6	H	0.152
7	H	0.148
8	H	0.148

	x	y	z	Total
	0.000	0.000	0.066	0.066
CHELPG
AIM
ESP

<r²>	50.232
(<r²>)^1/2	7.087

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

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

States and conformations

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