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	hartrees
Energy at 0K	-19.899890
Energy at 298.15K	-19.904188
HF Energy	-19.899890
Nuclear repulsion energy	35.767926

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3262	3099	38.56
2	A₁	3159	3001	6.78
3	A₁	3139	2982	17.43
4	A₁	1524	1447	3.93
5	A₁	1271	1207	0.44
6	A₁	1033	982	0.37
7	A₁	423	402	0.02
8	A₂	812	772	0.00
9	A₂	554	526	0.00
10	B₁	1019	968	21.14
11	B₁	844	802	122.40
12	B₁	534	507	19.78
13	B₂	3257	3094	9.41
14	B₂	3137	2980	16.47
15	B₂	1516	1440	1.62
16	B₂	1428	1357	8.76
17	B₂	1220	1159	0.04
18	B₂	942	895	0.48

Atom	y (Å)	z (Å)
C1	0.000	0.451
H2	0.000	1.542
C3	1.242	-0.200
C4	-1.242	-0.200
H5	2.174	0.359
H6	-2.174	0.359
H7	1.307	-1.286
H8	-1.307	-1.286

	C1	H2	C3	C4	H5	H6	H7	H8
C1		1.0906	1.4024	1.4024	2.1761	2.1761	2.1743	2.1743
H2	1.0906		2.1392	2.1392	2.4754	2.4754	3.1156	3.1156
C3	1.4024	2.1392		2.4842	1.0864	3.4615	1.0884	2.7711
C4	1.4024	2.1392	2.4842		3.4615	1.0864	2.7711	1.0884
H5	2.1761	2.4754	1.0864	3.4615		4.3483	1.8592	3.8502
H6	2.1761	2.4754	3.4615	1.0864	4.3483		3.8502	1.8592
H7	2.1743	3.1156	1.0884	2.7711	1.8592	3.8502		2.6142
H8	2.1743	3.1156	2.7711	1.0884	3.8502	1.8592	2.6142

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	121.423	C1	C3	H7	121.087
C1	C4	H6	121.423	C1	C4	H8	121.087
H2	C1	C3	117.662	H2	C1	C4	117.662
C3	C1	C4	124.675	H5	C3	H7	117.491
H6	C4	H8	117.491

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

using model chemistry: mPW1PW91/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	0.108
2	H	0.143
3	C	-0.415
4	C	-0.415
5	H	0.139
6	H	0.139
7	H	0.150
8	H	0.150

	x	y	z	Total
	0.000	0.000	0.063	0.063
CHELPG
AIM
ESP

<r²>	44.240
(<r²>)^1/2	6.651

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

using model chemistry: mPW1PW91/CEP-121G

States and conformations

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