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	hartrees
Energy at 0K	-117.271788
Energy at 298.15K	-117.276066
HF Energy	-117.271788
Nuclear repulsion energy	65.194622

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3265	3132	14.12
2	A₁	3167	3038	2.37
3	A₁	3159	3030	12.90
4	A₁	1521	1459	3.19
5	A₁	1279	1227	1.25
6	A₁	1044	1001	0.06
7	A₁	423	406	0.07
8	A₂	797	764	0.00
9	A₂	557	534	0.00
10	B₁	1016	975	20.33
11	B₁	822	788	73.32
12	B₁	532	510	15.74
13	B₂	3263	3129	4.00
14	B₂	3161	3032	7.68
15	B₂	1517	1455	0.54
16	B₂	1424	1366	7.33
17	B₂	1210	1161	0.05
18	B₂	935	896	0.05

Atom	y (Å)	z (Å)
C1	0.000	0.442
H2	0.000	1.527
C3	1.221	-0.196
C4	-1.221	-0.196
H5	2.147	0.360
H6	-2.147	0.360
H7	1.286	-1.276
H8	-1.286	-1.276

	C1	H2	C3	C4	H5	H6	H7	H8
C1		1.0856	1.3775	1.3775	2.1489	2.1489	2.1456	2.1456
H2	1.0856		2.1117	2.1117	2.4440	2.4440	3.0840	3.0840
C3	1.3775	2.1117		2.4425	1.0801	3.4141	1.0822	2.7300
C4	1.3775	2.1117	2.4425		3.4141	1.0801	2.7300	1.0822
H5	2.1489	2.4440	1.0801	3.4141		4.2947	1.8490	3.8032
H6	2.1489	2.4440	3.4141	1.0801	4.2947		3.8032	1.8490
H7	2.1456	3.0840	1.0822	2.7300	1.8490	3.8032		2.5719
H8	2.1456	3.0840	2.7300	1.0822	3.8032	1.8490	2.5719

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	121.477	C1	C3	H7	120.982
C1	C4	H6	121.477	C1	C4	H8	120.982
H2	C1	C3	117.554	H2	C1	C4	117.554
C3	C1	C4	124.891	H5	C3	H7	117.541
H6	C4	H8	117.541

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

using model chemistry: mPW1PW91/cc-pVTZ

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	-0.067
2	H	0.112
3	C	-0.230
4	C	-0.230
5	H	0.107
6	H	0.107
7	H	0.100
8	H	0.100

	x	y	z	Total
	0.000	0.000	0.050	0.050
CHELPG
AIM
ESP

<r²>	49.841
(<r²>)^1/2	7.060

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

using model chemistry: mPW1PW91/cc-pVTZ

States and conformations

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