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	hartrees
Energy at 0K	-117.268210
Energy at 298.15K	-117.272459
HF Energy	-117.268210
Nuclear repulsion energy	64.845812

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3260	3132	21.25
2	A₁	3164	3040	3.67
3	A₁	3148	3025	16.78
4	A₁	1535	1475	1.77
5	A₁	1278	1228	0.81
6	A₁	1044	1003	0.03
7	A₁	426	409	0.05
8	A₂	777	747	0.00
9	A₂	554	532	0.00
10	B₁	1016	977	14.02
11	B₁	801	770	68.91
12	B₁	535	514	11.31
13	B₂	3257	3129	5.98
14	B₂	3157	3034	8.41
15	B₂	1529	1469	0.26
16	B₂	1430	1374	4.44
17	B₂	1218	1170	0.07
18	B₂	938	901	0.03

Atom	y (Å)	z (Å)
C1	0.000	0.443
H2	0.000	1.533
C3	1.229	-0.196
C4	-1.229	-0.196
H5	2.159	0.361
H6	-2.159	0.361
H7	1.298	-1.280
H8	-1.298	-1.280

	C1	H2	C3	C4	H5	H6	H7	H8
C1		1.0899	1.3854	1.3854	2.1610	2.1610	2.1571	2.1571
H2	1.0899		2.1213	2.1213	2.4568	2.4568	3.0979	3.0979
C3	1.3854	2.1213		2.4587	1.0842	3.4343	1.0862	2.7501
C4	1.3854	2.1213	2.4587		3.4343	1.0842	2.7501	1.0862
H5	2.1610	2.4568	1.0842	3.4343		4.3189	1.8534	3.8273
H6	2.1610	2.4568	3.4343	1.0842	4.3189		3.8273	1.8534
H7	2.1571	3.0979	1.0862	2.7501	1.8534	3.8273		2.5962
H8	2.1571	3.0979	2.7501	1.0862	3.8273	1.8534	2.5962

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	121.620	C1	C3	H7	121.088
C1	C4	H6	121.620	C1	C4	H8	121.088
H2	C1	C3	117.458	H2	C1	C4	117.458
C3	C1	C4	125.083	H5	C3	H7	117.292
H6	C4	H8	117.292

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

using model chemistry: B3LYP/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	-0.012
2	H	0.085
3	C	-0.239
4	C	-0.239
5	H	0.103
6	H	0.103
7	H	0.099
8	H	0.099

	x	y	z	Total
	0.000	0.000	0.072	0.072
CHELPG
AIM
ESP

<r²>	50.123
(<r²>)^1/2	7.080

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

using model chemistry: B3LYP/6-31G**

States and conformations

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