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	hartrees
Energy at 0K	-117.094232
Energy at 298.15K	-117.098398
HF Energy	-117.094232
Nuclear repulsion energy	64.331378

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3189	3170	14.54
2	A₁	3082	3065	2.26
3	A₁	3073	3055	15.48
4	A₁	1452	1443	1.80
5	A₁	1231	1224	1.57
6	A₁	1010	1004	0.03
7	A₁	411	408	0.02
8	A₂	753	748	0.00
9	A₂	530	527	0.00
10	B₁	978	972	15.21
11	B₁	775	771	55.42
12	B₁	514	511	12.19
13	B₂	3187	3168	3.91
14	B₂	3076	3059	5.60
15	B₂	1478	1469	0.33
16	B₂	1357	1349	5.46
17	B₂	1203	1196	0.37
18	B₂	896	890	0.10

Atom	y (Å)	z (Å)
C1	0.000	0.444
H2	0.000	1.549
C3	1.237	-0.197
C4	-1.237	-0.197
H5	2.177	0.372
H6	-2.177	0.372
H7	1.304	-1.296
H8	-1.304	-1.296

	C1	H2	C3	C4	H5	H6	H7	H8
C1		1.1045	1.3930	1.3930	2.1782	2.1782	2.1749	2.1749
H2	1.1045		2.1393	2.1393	2.4748	2.4748	3.1297	3.1297
C3	1.3930	2.1393		2.4735	1.0987	3.4607	1.1013	2.7688
C4	1.3930	2.1393	2.4735		3.4607	1.0987	2.7688	1.1013
H5	2.1782	2.4748	1.0987	3.4607		4.3539	1.8822	3.8603
H6	2.1782	2.4748	3.4607	1.0987	4.3539		3.8603	1.8822
H7	2.1749	3.1297	1.1013	2.7688	1.8822	3.8603		2.6090
H8	2.1749	3.1297	2.7688	1.1013	3.8603	1.8822	2.6090

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	121.439	C1	C3	H7	120.925
C1	C4	H6	121.439	C1	C4	H8	120.925
H2	C1	C3	117.399	H2	C1	C4	117.399
C3	C1	C4	125.202	H5	C3	H7	117.637
H6	C4	H8	117.637

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

using model chemistry: PBEPBE/cc-pVDZ

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	-0.091
2	H	-0.005
3	C	-0.010
4	C	-0.010
5	H	0.033
6	H	0.033
7	H	0.025
8	H	0.025

<r²>	50.869
(<r²>)^1/2	7.132

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

using model chemistry: PBEPBE/cc-pVDZ

States and conformations

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