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	hartrees
Energy at 0K	-117.076311
Energy at 298.15K	-117.080521
HF Energy	-117.076311
Nuclear repulsion energy	64.005935

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3218	3218	36.83
2	A₁	3104	3104	0.14
3	A₁	3093	3093	23.34
4	A₁	1485	1485	7.00
5	A₁	1245	1245	0.10
6	A₁	1014	1014	1.28
7	A₁	415	415	0.12
8	A₂	810	810	0.00
9	A₂	534	534	0.00
10	B₁	994	994	22.34
11	B₁	841	841	160.60
12	B₁	518	518	24.13
13	B₂	3210	3210	7.64
14	B₂	3094	3094	11.75
15	B₂	1490	1490	3.22
16	B₂	1394	1394	10.96
17	B₂	1221	1221	0.90
18	B₂	917	917	1.31

Atom	y (Å)	z (Å)
C1	0.000	0.449
H2	0.000	1.549
C3	1.248	-0.199
C4	-1.248	-0.199
H5	2.185	0.367
H6	-2.185	0.367
H7	1.319	-1.293
H8	-1.319	-1.293

	C1	H2	C3	C4	H5	H6	H7	H8
C1		1.1001	1.4057	1.4057	2.1869	2.1869	2.1846	2.1846
H2	1.1001		2.1473	2.1473	2.4845	2.4845	3.1329	3.1329
C3	1.4057	2.1473		2.4955	1.0949	3.4794	1.0967	2.7899
C4	1.4057	2.1473	2.4955		3.4794	1.0949	2.7899	1.0967
H5	2.1869	2.4845	1.0949	3.4794		4.3707	1.8727	3.8771
H6	2.1869	2.4845	3.4794	1.0949	4.3707		3.8771	1.8727
H7	2.1846	3.1329	1.0967	2.7899	1.8727	3.8771		2.6370
H8	2.1846	3.1329	2.7899	1.0967	3.8771	1.8727	2.6370

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	121.476	C1	C3	H7	121.122
C1	C4	H6	121.476	C1	C4	H8	121.122
H2	C1	C3	117.424	H2	C1	C4	117.424
C3	C1	C4	125.152	H5	C3	H7	117.402
H6	C4	H8	117.402

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

using model chemistry: PBEPBE/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	0.015
2	H	0.213
3	C	-0.542
4	C	-0.542
5	H	0.214
6	H	0.214
7	H	0.214
8	H	0.214

	x	y	z	Total
	0.000	0.000	0.071	0.071
CHELPG
AIM
ESP

<r²>	51.230
(<r²>)^1/2	7.158

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

using model chemistry: PBEPBE/SDD

States and conformations

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