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	hartrees
Energy at 0K	-19.889979
Energy at 298.15K	-19.894186
HF Energy	-19.889979
Nuclear repulsion energy	35.882265

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3263	3263	24.83
2	A₁	3163	3163	3.11
3	A₁	3155	3155	17.91
4	A₁	1514	1514	3.03
5	A₁	1261	1261	0.93
6	A₁	1027	1027	0.15
7	A₁	416	416	0.01
8	A₂	765	765	0.00
9	A₂	549	549	0.00
10	B₁	998	998	24.70
11	B₁	793	793	98.58
12	B₁	522	522	20.37
13	B₂	3261	3261	6.78
14	B₂	3151	3151	12.37
15	B₂	1509	1509	0.49
16	B₂	1404	1404	6.68
17	B₂	1190	1190	0.04
18	B₂	922	922	0.16

Atom	y (Å)	z (Å)
C1	0.000	0.450
H2	0.000	1.543
C3	1.234	-0.199
C4	-1.234	-0.199
H5	2.168	0.359
H6	-2.168	0.359
H7	1.296	-1.287
H8	-1.296	-1.287

	C1	H2	C3	C4	H5	H6	H7	H8
C1		1.0929	1.3940	1.3940	2.1704	2.1704	2.1667	2.1667
H2	1.0929		2.1342	2.1342	2.4706	2.4706	3.1119	3.1119
C3	1.3940	2.1342		2.4682	1.0879	3.4479	1.0899	2.7540
C4	1.3940	2.1342	2.4682		3.4479	1.0879	2.7540	1.0899
H5	2.1704	2.4706	1.0879	3.4479		4.3369	1.8624	3.8352
H6	2.1704	2.4706	3.4479	1.0879	4.3369		3.8352	1.8624
H7	2.1667	3.1119	1.0899	2.7540	1.8624	3.8352		2.5917
H8	2.1667	3.1119	2.7540	1.0899	3.8352	1.8624	2.5917

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	121.474	C1	C3	H7	120.962
C1	C4	H6	121.474	C1	C4	H8	120.962
H2	C1	C3	117.714	H2	C1	C4	117.714
C3	C1	C4	124.572	H5	C3	H7	117.564
H6	C4	H8	117.564

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

using model chemistry: PBE1PBE/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	0.087
2	H	0.185
3	C	-0.500
4	C	-0.500
5	H	0.179
6	H	0.179
7	H	0.185
8	H	0.185

	x	y	z	Total
	0.000	0.000	0.058	0.058
CHELPG
AIM
ESP

<r²>	43.920
(<r²>)^1/2	6.627

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

using model chemistry: PBE1PBE/CEP-121G*

States and conformations

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