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	hartrees
Energy at 0K	-156.407694
Energy at 298.15K
HF Energy	-156.407694
Nuclear repulsion energy	109.092056

Atom	x (Å)	y (Å)	z (Å)
C1	1.356	-1.420	0.000
C2	0.146	-0.746	0.000
C3	0.000	0.633	0.000
C4	-1.310	1.343	0.000
H5	2.298	-0.880	0.000
H6	1.399	-2.504	0.000
H7	-0.768	-1.344	0.000
H8	0.902	1.246	0.000
H9	-2.148	0.639	0.000
H10	-1.415	1.993	0.879
H11	-1.415	1.993	-0.879

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11
C1		1.3852	2.4608	3.8395	1.0866	1.0843	2.1245	2.7045	4.0639	4.4831	4.4831
C2	1.3852		1.3872	2.5463	2.1567	2.1589	1.0913	2.1307	2.6793	3.2726	3.2726
C3	2.4608	1.3872		1.4899	2.7515	3.4351	2.1211	1.0901	2.1480	2.1500	2.1500
C4	3.8395	2.5463	1.4899		4.2378	4.7051	2.7411	2.2141	1.0943	1.0982	1.0982
H5	1.0866	2.1567	2.7515	4.2378		1.8563	3.1006	2.5430	4.6982	4.7760	4.7760
H6	1.0843	2.1589	3.4351	4.7051	1.8563		2.4576	3.7824	4.7391	5.3770	5.3770
H7	2.1245	1.0913	2.1211	2.7411	3.1006	2.4576		3.0812	2.4161	3.5109	3.5109
H8	2.7045	2.1307	1.0901	2.2141	2.5430	3.7824	3.0812		3.1096	2.5880	2.5880
H9	4.0639	2.6793	2.1480	1.0943	4.6982	4.7391	2.4161	3.1096		1.7729	1.7729
H10	4.4831	3.2726	2.1500	1.0982	4.7760	5.3770	3.5109	2.5880	1.7729		1.7578
H11	4.4831	3.2726	2.1500	1.0982	4.7760	5.3770	3.5109	2.5880	1.7729	1.7578

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	125.147	C1	C2	H7	117.664
C2	C1	H5	121.034	C2	C1	H6	121.429
C2	C3	C4	124.462	C2	C3	H8	118.155
C3	C2	H7	117.188	C3	C4	H9	111.522
C3	C4	H10	111.454	C3	C4	H11	111.454
C4	C3	H8	117.383	H5	C1	H6	117.537
H9	C4	H10	107.925	H9	C4	H11	107.925
H10	C4	H11	106.324

Number	Element	Mulliken
1	C	-0.404
2	C	-0.020
3	C	0.030
4	C	-0.732
5	H	0.151
6	H	0.155
7	H	0.146
8	H	0.150
9	H	0.169
10	H	0.177
11	H	0.177

All results from a given calculation for CH₃CHCHCH₂ (methylallyl radical)

using model chemistry: HSEh1PBE/6-31+G**

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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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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	x	y	z	Total
	-0.377	0.454	0.000	0.590
CHELPG
AIM
ESP

	x	y	z
x	8.261	-2.361	0.000
y	-2.361	9.433	0.000
z	0.000	0.000	5.223

<r²>	103.898
(<r²>)^1/2	10.193

All results from a given calculation for CH3CHCHCH2 (methylallyl radical)

using model chemistry: HSEh1PBE/6-31+G**

States and conformations

All results from a given calculation for CH₃CHCHCH₂ (methylallyl radical)