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	hartrees
Energy at 0K	-117.207023
Energy at 298.15K	-117.211196
HF Energy	-117.207023
Nuclear repulsion energy	64.318406

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3174	3157	23.25
2	A₁	3080	3064	7.29
3	A₁	3062	3046	16.39
4	A₁	1485	1477	2.12
5	A₁	1236	1230	0.95
6	A₁	1010	1005	0.06
7	A₁	416	414	0.04
8	A₂	761	757	0.00
9	A₂	529	526	0.00
10	B₁	980	974	22.83
11	B₁	785	781	84.44
12	B₁	514	511	21.26
13	B₂	3171	3154	6.18
14	B₂	3074	3058	8.98
15	B₂	1487	1479	2.17
16	B₂	1391	1384	2.93
17	B₂	1201	1195	1.63
18	B₂	914	909	0.00

Atom	y (Å)	z (Å)
C1	0.000	0.445
H2	0.000	1.542
C3	1.241	-0.197
C4	-1.241	-0.197
H5	2.175	0.367
H6	-2.175	0.367
H7	1.314	-1.289
H8	-1.314	-1.289

	C1	H2	C3	C4	H5	H6	H7	H8
C1		1.0975	1.3973	1.3973	2.1768	2.1768	2.1751	2.1751
H2	1.0975		2.1368	2.1368	2.4725	2.4725	3.1210	3.1210
C3	1.3973	2.1368		2.4821	1.0915	3.4627	1.0939	2.7783
C4	1.3973	2.1368	2.4821		3.4627	1.0915	2.7783	1.0939
H5	2.1768	2.4725	1.0915	3.4627		4.3508	1.8665	3.8622
H6	2.1768	2.4725	3.4627	1.0915	4.3508		3.8622	1.8665
H7	2.1751	3.1210	1.0939	2.7783	1.8665	3.8622		2.6277
H8	2.1751	3.1210	2.7783	1.0939	3.8622	1.8665	2.6277

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	121.519	C1	C3	H7	121.168
C1	C4	H6	121.519	C1	C4	H8	121.168
H2	C1	C3	117.352	H2	C1	C4	117.352
C3	C1	C4	125.297	H5	C3	H7	117.313
H6	C4	H8	117.313

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

using model chemistry: BLYP/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	0.174
2	H	0.115
3	C	-0.406
4	C	-0.406
5	H	0.133
6	H	0.133
7	H	0.129
8	H	0.129

	x	y	z	Total
	0.000	0.000	0.073	0.073
CHELPG
AIM
ESP

<r²>	51.444
(<r²>)^1/2	7.172

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

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

States and conformations

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