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	hartrees
Energy at 0K	-116.995745
Energy at 298.15K	-117.000091
HF Energy	-116.508867
Nuclear repulsion energy	65.232868

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3289	3102	9.86
2	A₁	3191	3010	0.65
3	A₁	3184	3002	10.73
4	A₁	1551	1463	2.89
5	A₁	1306	1231	1.29
6	A₁	1061	1001	0.00
7	A₁	434	409	0.22
8	A₂	828	781	0.00
9	A₂	586	553	0.00
10	B₁	1056	996	21.69
11	B₁	854	805	77.18
12	B₁	554	522	17.77
13	B₂	3286	3099	3.08
14	B₂	3180	2999	7.28
15	B₂	1519	1432	0.65
16	B₂	1433	1351	6.35
17	B₂	1146	1081	0.17
18	B₂	948	894	0.01

Atom	y (Å)	z (Å)
C1	0.000	0.445
H2	0.000	1.530
C3	1.219	-0.197
C4	-1.219	-0.197
H5	2.146	0.356
H6	-2.146	0.356
H7	1.277	-1.277
H8	-1.277	-1.277

	C1	H2	C3	C4	H5	H6	H7	H8
C1		1.0847	1.3775	1.3775	2.1482	2.1482	2.1436	2.1436
H2	1.0847		2.1134	2.1134	2.4467	2.4467	3.0834	3.0834
C3	1.3775	2.1134		2.4377	1.0794	3.4102	1.0816	2.7193
C4	1.3775	2.1134	2.4377		3.4102	1.0794	2.7193	1.0816
H5	2.1482	2.4467	1.0794	3.4102		4.2927	1.8494	3.7924
H6	2.1482	2.4467	3.4102	1.0794	4.2927		3.7924	1.8494
H7	2.1436	3.0834	1.0816	2.7193	1.8494	3.7924		2.5536
H8	2.1436	3.0834	2.7193	1.0816	3.7924	1.8494	2.5536

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	121.464	C1	C3	H7	120.842
C1	C4	H6	121.464	C1	C4	H8	120.842
H2	C1	C3	117.772	H2	C1	C4	117.772
C3	C1	C4	124.456	H5	C3	H7	117.694
H6	C4	H8	117.694

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

using model chemistry: CCD/6-311+G(3df,2p)

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

using model chemistry: CCD/6-311+G(3df,2p)

States and conformations

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