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	hartrees
Energy at 0K	-116.508727
Energy at 298.15K	-116.513078
HF Energy	-116.508727
Nuclear repulsion energy	65.049107

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3383	3074	25.24
2	A₁	3296	2995	4.93
3	A₁	3286	2985	14.59
4	A₁	1626	1477	2.62
5	A₁	1332	1210	0.39
6	A₁	1067	969	0.03
7	A₁	454	412	0.09
8	A₂	795	722	0.00
9	A₂	571	519	0.00
10	B₁	1031	937	26.39
11	B₁	815	741	92.69
12	B₁	546	496	16.68
13	B₂	3379	3070	7.93
14	B₂	3281	2981	15.84
15	B₂	1615	1467	0.47
16	B₂	1525	1385	4.34
17	B₂	1233	1120	0.11
18	B₂	1000	908	0.04

Atom	y (Å)	z (Å)
C1	0.000	0.447
H2	0.000	1.524
C3	1.228	-0.198
C4	-1.228	-0.198
H5	2.147	0.356
H6	-2.147	0.356
H7	1.293	-1.271
H8	-1.293	-1.271

	C1	H2	C3	C4	H5	H6	H7	H8
C1		1.0774	1.3866	1.3866	2.1493	2.1493	2.1501	2.1501
H2	1.0774		2.1148	2.1148	2.4446	2.4446	3.0798	3.0798
C3	1.3866	2.1148		2.4554	1.0734	3.4202	1.0751	2.7400
C4	1.3866	2.1148	2.4554		3.4202	1.0734	2.7400	1.0751
H5	2.1493	2.4446	1.0734	3.4202		4.2947	1.8372	3.8059
H6	2.1493	2.4446	3.4202	1.0734	4.2947		3.8059	1.8372
H7	2.1501	3.0798	1.0751	2.7400	1.8372	3.8059		2.5868
H8	2.1501	3.0798	2.7400	1.0751	3.8059	1.8372	2.5868

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	121.260	C1	C3	H7	121.199
C1	C4	H6	121.260	C1	C4	H8	121.199
H2	C1	C3	117.697	H2	C1	C4	117.697
C3	C1	C4	124.606	H5	C3	H7	117.541
H6	C4	H8	117.541

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

using model chemistry: HF/TZVP

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	-0.029
2	H	0.113
3	C	-0.253
4	C	-0.253
5	H	0.105
6	H	0.105
7	H	0.106
8	H	0.106

	x	y	z	Total
	0.000	0.000	0.037	0.037
CHELPG
AIM
ESP

<r²>	50.261
(<r²>)^1/2	7.090

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

using model chemistry: HF/TZVP

States and conformations

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