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	hartrees
Energy at 0K	-117.195104
Energy at 298.15K	-117.199288
HF Energy	-117.195104
Nuclear repulsion energy	64.214856

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3164	3169	21.70
2	A₁	3063	3068	4.51
3	A₁	3050	3055	17.40
4	A₁	1460	1462	1.36
5	A₁	1230	1232	1.34
6	A₁	1010	1012	0.00
7	A₁	417	418	0.05
8	A₂	757	758	0.00
9	A₂	532	533	0.00
10	B₁	986	988	12.51
11	B₁	779	780	50.38
12	B₁	519	520	10.26
13	B₂	3162	3167	6.03
14	B₂	3057	3062	7.47
15	B₂	1473	1475	0.57
16	B₂	1370	1372	3.64
17	B₂	1201	1203	0.53
18	B₂	906	908	0.02

Atom	y (Å)	z (Å)
C1	0.000	0.444
H2	0.000	1.548
C3	1.241	-0.197
C4	-1.241	-0.197
H5	2.180	0.373
H6	-2.180	0.373
H7	1.312	-1.296
H8	-1.312	-1.296

	C1	H2	C3	C4	H5	H6	H7	H8
C1		1.1043	1.3966	1.3966	2.1807	2.1807	2.1787	2.1787
H2	1.1043		2.1413	2.1413	2.4759	2.4759	3.1317	3.1317
C3	1.3966	2.1413		2.4819	1.0983	3.4677	1.1008	2.7794
C4	1.3966	2.1413	2.4819		3.4677	1.0983	2.7794	1.1008
H5	2.1807	2.4759	1.0983	3.4677		4.3590	1.8809	3.8701
H6	2.1807	2.4759	3.4677	1.0983	4.3590		3.8701	1.8809
H7	2.1787	3.1317	1.1008	2.7794	1.8809	3.8701		2.6244
H8	2.1787	3.1317	2.7794	1.1008	3.8701	1.8809	2.6244

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	121.401	C1	C3	H7	121.021
C1	C4	H6	121.401	C1	C4	H8	121.021
H2	C1	C3	117.309	H2	C1	C4	117.309
C3	C1	C4	125.382	H5	C3	H7	117.578
H6	C4	H8	117.578

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

using model chemistry: BLYP/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	-0.047
2	H	-0.037
3	C	0.039
4	C	0.039
5	H	0.006
6	H	0.006
7	H	-0.002
8	H	-0.002

<r²>	51.150
(<r²>)^1/2	7.152

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

using model chemistry: BLYP/cc-pVDZ

States and conformations

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