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	hartrees
Energy at 0K	-117.236386
Energy at 298.15K	-117.240696
HF Energy	-117.236386
Nuclear repulsion energy	64.689667

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3270	3146	29.95
2	A₁	3172	3051	4.22
3	A₁	3153	3033	18.71
4	A₁	1553	1494	2.35
5	A₁	1298	1249	0.42
6	A₁	1056	1016	0.15
7	A₁	438	421	0.00
8	A₂	813	782	0.00
9	A₂	558	537	0.00
10	B₁	1031	992	15.83
11	B₁	842	810	99.43
12	B₁	543	523	14.13
13	B₂	3266	3142	8.08
14	B₂	3166	3045	11.24
15	B₂	1540	1481	0.87
16	B₂	1465	1410	5.93
17	B₂	1250	1202	0.02
18	B₂	964	927	0.10

Atom	y (Å)	z (Å)
C1	0.000	0.444
H2	0.000	1.534
C3	1.234	-0.196
C4	-1.234	-0.196
H5	2.164	0.360
H6	-2.164	0.360
H7	1.305	-1.281
H8	-1.305	-1.281

	C1	H2	C3	C4	H5	H6	H7	H8
C1		1.0902	1.3899	1.3899	2.1659	2.1659	2.1629	2.1629
H2	1.0902		2.1252	2.1252	2.4621	2.4621	3.1027	3.1027
C3	1.3899	2.1252		2.4672	1.0844	3.4431	1.0866	2.7609
C4	1.3899	2.1252	2.4672		3.4431	1.0844	2.7609	1.0866
H5	2.1659	2.4621	1.0844	3.4431		4.3285	1.8519	3.8381
H6	2.1659	2.4621	3.4431	1.0844	4.3285		3.8381	1.8519
H7	2.1629	3.1027	1.0866	2.7609	1.8519	3.8381		2.6110
H8	2.1629	3.1027	2.7609	1.0866	3.8381	1.8519	2.6110

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	121.683	C1	C3	H7	121.225
C1	C4	H6	121.683	C1	C4	H8	121.225
H2	C1	C3	117.433	H2	C1	C4	117.433
C3	C1	C4	125.134	H5	C3	H7	117.091
H6	C4	H8	117.091

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	-0.053
2	H	0.123
3	C	-0.290
4	C	-0.290
5	H	0.128
6	H	0.128
7	H	0.127
8	H	0.127

	x	y	z	Total
	0.000	0.000	0.080	0.080
CHELPG
AIM
ESP

<r²>	50.403
(<r²>)^1/2	7.099

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)