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	hartrees
Energy at 0K	-115.654241
Energy at 298.15K	-115.658251
HF Energy	-115.654241
Nuclear repulsion energy	64.040429

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3495	3193	0.10
2	A₁	3371	3080	0.07
3	A₁	3335	3047	0.19
4	A₁	1605	1466	0.54
5	A₁	1321	1207	0.20
6	A₁	1075	982	0.16
7	A₁	427	390	0.14
8	A₂	758	693	0.00
9	A₂	585	535	0.00
10	B₁	1046	956	8.87
11	B₁	769	703	36.00
12	B₁	539	493	6.91
13	B₂	3494	3192	0.07
14	B₂	3327	3039	19.90
15	B₂	1573	1437	1.75
16	B₂	1482	1354	6.23
17	B₂	1244	1137	2.33
18	B₂	967	883	0.50

Atom	y (Å)	z (Å)
C1	0.000	0.450
H2	0.000	1.557
C3	1.242	-0.199
C4	-1.242	-0.199
H5	2.187	0.366
H6	-2.187	0.366
H7	1.311	-1.299
H8	-1.311	-1.299

	C1	H2	C3	C4	H5	H6	H7	H8
C1		1.1063	1.4017	1.4017	2.1886	2.1886	2.1864	2.1864
H2	1.1063		2.1509	2.1509	2.4901	2.4901	3.1425	3.1425
C3	1.4017	2.1509		2.4840	1.1011	3.4753	1.1020	2.7802
C4	1.4017	2.1509	2.4840		3.4753	1.1011	2.7802	1.1020
H5	2.1886	2.4901	1.1011	3.4753		4.3740	1.8812	3.8745
H6	2.1886	2.4901	3.4753	1.1011	4.3740		3.8745	1.8812
H7	2.1864	3.1425	1.1020	2.7802	1.8812	3.8745		2.6229
H8	2.1864	3.1425	2.7802	1.1020	3.8745	1.8812	2.6229

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	121.499	C1	C3	H7	121.226
C1	C4	H6	121.499	C1	C4	H8	121.226
H2	C1	C3	117.613	H2	C1	C4	117.613
C3	C1	C4	124.773	H5	C3	H7	117.276
H6	C4	H8	117.276

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

using model chemistry: PBEPBEultrafine/STO-3G

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	-0.099
2	H	0.083
3	C	-0.151
4	C	-0.151
5	H	0.080
6	H	0.080
7	H	0.079
8	H	0.079

	x	y	z	Total
	0.000	0.000	-0.002	0.002
CHELPG
AIM
ESP

<r²>	50.199
(<r²>)^1/2	7.085

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

using model chemistry: PBEPBEultrafine/STO-3G

States and conformations

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