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	hartrees
Energy at 0K	-19.862322
Energy at 298.15K	-19.866539
HF Energy	-19.862322
Nuclear repulsion energy	35.520402

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3168	3168	40.56
2	A₁	3059	3059	3.38
3	A₁	3046	3046	23.03
4	A₁	1473	1473	3.63
5	A₁	1232	1232	0.61
6	A₁	1004	1004	0.32
7	A₁	412	412	0.03
8	A₂	785	785	0.00
9	A₂	534	534	0.00
10	B₁	985	985	21.01
11	B₁	817	817	113.86
12	B₁	517	517	19.89
13	B₂	3162	3162	9.90
14	B₂	3044	3044	14.88
15	B₂	1473	1473	1.63
16	B₂	1384	1384	7.80
17	B₂	1203	1203	0.20
18	B₂	912	912	0.37

Atom	y (Å)	z (Å)
C1	0.000	0.453
H2	0.000	1.553
C3	1.250	-0.200
C4	-1.250	-0.200
H5	2.190	0.363
H6	-2.190	0.363
H7	1.317	-1.296
H8	-1.317	-1.296

	C1	H2	C3	C4	H5	H6	H7	H8
C1		1.1007	1.4103	1.4103	2.1916	2.1916	2.1890	2.1890
H2	1.1007		2.1535	2.1535	2.4924	2.4924	3.1389	3.1389
C3	1.4103	2.1535		2.5002	1.0956	3.4857	1.0979	2.7909
C4	1.4103	2.1535	2.5002		3.4857	1.0956	2.7909	1.0979
H5	2.1916	2.4924	1.0956	3.4857		4.3796	1.8748	3.8792
H6	2.1916	2.4924	3.4857	1.0956	4.3796		3.8792	1.8748
H7	2.1890	3.1389	1.0979	2.7909	1.8748	3.8792		2.6335
H8	2.1890	3.1389	2.7909	1.0979	3.8792	1.8748	2.6335

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	121.486	C1	C3	H7	121.058
C1	C4	H6	121.486	C1	C4	H8	121.058
H2	C1	C3	117.577	H2	C1	C4	117.577
C3	C1	C4	124.845	H5	C3	H7	117.456
H6	C4	H8	117.456

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

using model chemistry: PBEPBE/CEP-121G

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	0.137
2	H	0.128
3	C	-0.403
4	C	-0.403
5	H	0.131
6	H	0.131
7	H	0.140
8	H	0.140

	x	y	z	Total
	0.000	0.000	0.077	0.077
CHELPG
AIM
ESP

<r²>	44.788
(<r²>)^1/2	6.692

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

using model chemistry: PBEPBE/CEP-121G

States and conformations

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