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	hartrees
Energy at 0K	-117.086478
Energy at 298.15K	-117.090631
HF Energy	-117.086478
Nuclear repulsion energy	64.477389

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3197	3144	20.27
2	A₁	3104	3053	5.63
3	A₁	3081	3030	15.94
4	A₁	1496	1471	1.86
5	A₁	1251	1230	0.94
6	A₁	1022	1005	0.10
7	A₁	412	405	0.00
8	A₂	746	733	0.00
9	A₂	534	525	0.00
10	B₁	982	966	16.38
11	B₁	770	758	73.20
12	B₁	517	509	14.04
13	B₂	3195	3142	5.88
14	B₂	3098	3047	8.40
15	B₂	1503	1478	0.23
16	B₂	1396	1373	4.78
17	B₂	1216	1196	0.12
18	B₂	912	897	0.08

Atom	y (Å)	z (Å)
C1	0.000	0.444
H2	0.000	1.543
C3	1.235	-0.197
C4	-1.235	-0.197
H5	2.173	0.364
H6	-2.173	0.364
H7	1.304	-1.290
H8	-1.304	-1.290

	C1	H2	C3	C4	H5	H6	H7	H8
C1		1.0989	1.3917	1.3917	2.1746	2.1746	2.1699	2.1699
H2	1.0989		2.1339	2.1339	2.4723	2.4723	3.1189	3.1189
C3	1.3917	2.1339		2.4705	1.0929	3.4542	1.0951	2.7649
C4	1.3917	2.1339	2.4705		3.4542	1.0929	2.7649	1.0951
H5	2.1746	2.4723	1.0929	3.4542		4.3462	1.8682	3.8509
H6	2.1746	2.4723	3.4542	1.0929	4.3462		3.8509	1.8682
H7	2.1699	3.1189	1.0951	2.7649	1.8682	3.8509		2.6090
H8	2.1699	3.1189	2.7649	1.0951	3.8509	1.8682	2.6090

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	121.678	C1	C3	H7	121.056
C1	C4	H6	121.678	C1	C4	H8	121.056
H2	C1	C3	117.430	H2	C1	C4	117.430
C3	C1	C4	125.140	H5	C3	H7	117.267
H6	C4	H8	117.267

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

using model chemistry: PBEPBEultrafine/6-31G*

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	-0.046
2	H	0.138
3	C	-0.352
4	C	-0.352
5	H	0.155
6	H	0.155
7	H	0.151
8	H	0.151

	x	y	z	Total
	0.000	0.000	0.073	0.073
CHELPG
AIM
ESP

<r²>	50.519
(<r²>)^1/2	7.108

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

using model chemistry: PBEPBEultrafine/6-31G*

States and conformations

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