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	hartrees
Energy at 0K	-157.794566
Energy at 298.15K
Nuclear repulsion energy	121.566064

Atom	x (Å)	y (Å)	z (Å)
C1	1.987	-0.043	-0.068
H2	2.083	-0.842	-0.825
H3	2.687	0.766	-0.332
H4	2.353	-0.482	0.887
C5	0.581	0.444	0.043
H6	0.407	1.483	0.348
C7	-0.572	-0.505	0.092
H8	-0.564	-1.060	1.059
H9	-0.437	-1.291	-0.678
C10	-1.938	0.168	-0.082
H11	-2.110	0.923	0.704
H12	-2.006	0.681	-1.055
H13	-2.759	-0.565	-0.026

	C1	H2	H3	H4	C5	H6	C7	H8	H9	C10	H11	H12	H13
C1		1.1056	1.1018	1.1128	1.4915	2.2347	2.6051	2.9680	2.7934	3.9302	4.2790	4.1759	4.7741
H2	1.1056		1.7870	1.7701	2.1602	3.0970	2.8298	3.2567	2.5643	4.2124	4.7999	4.3699	4.9155
H3	1.1018	1.7870		1.7761	2.1626	2.4840	3.5234	3.9792	3.7559	4.6697	4.9096	4.7485	5.6139
H4	1.1128	1.7701	1.7761		2.1700	2.8173	3.0314	2.9786	3.2993	4.4466	4.6824	4.9116	5.1932
C5	1.4915	2.1602	2.1626	2.1700		1.0962	1.4945	2.1460	2.1371	2.5373	2.8121	2.8205	3.4897
H6	2.2347	3.0970	2.4840	2.8173	1.0962		2.2308	2.8133	3.0754	2.7229	2.6035	2.9043	3.7892
C7	2.6051	2.8298	3.5234	3.0314	1.4945	2.2308		1.1148	1.1083	1.5323	2.1857	2.1858	2.1905
H8	2.9680	3.2567	3.9792	2.9786	2.1460	2.8133	1.1148		1.7563	2.1670	2.5390	3.0950	2.4978
H9	2.7934	2.5643	3.7559	3.2993	2.1371	3.0754	1.1083	1.7563		2.1762	3.0998	2.5482	2.5183
C10	3.9302	4.2124	4.6697	4.4466	2.5373	2.7229	1.5323	2.1670	2.1762		1.1032	1.1025	1.1017
H11	4.2790	4.7999	4.9096	4.6824	2.8121	2.6035	2.1857	2.5390	3.0998	1.1032		1.7789	1.7797
H12	4.1759	4.3699	4.7485	4.9116	2.8205	2.9043	2.1858	3.0950	2.5482	1.1025	1.7789		1.7828
H13	4.7741	4.9155	5.6139	5.1932	3.4897	3.7892	2.1905	2.4978	2.5183	1.1017	1.7797	1.7828

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	118.646	C1	C5	C7	121.482
H2	C1	H3	108.104	H2	C1	H4	105.865
H2	C1	C5	111.694	H3	C1	H4	106.642
H3	C1	C5	112.132	H4	C1	C5	112.049
C5	C7	H8	109.799	C5	C7	H9	109.486
C5	C7	C10	113.911	H6	C5	C7	118.057
C7	C10	H11	111.015	C7	C10	H12	111.064
C7	C10	H13	111.482	H8	C7	H9	104.372
H8	C7	C10	108.875	H9	C7	C10	109.964
H11	C10	H12	107.508	H11	C10	H13	107.636
H12	C10	H13	107.960

Number	Element	Mulliken
1	C	0.020
2	H	0.021
3	H	0.023
4	H	0.027
5	C	-0.136
6	H	-0.009
7	C	-0.005
8	H	0.016
9	H	0.009
10	C	-0.017
11	H	0.020
12	H	0.022
13	H	0.011

All results from a given calculation for CH₃CHCH₂CH₃ (2-Butyl radical)

using model chemistry: B3LYP/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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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
	0.071	-0.162	0.156	0.235
CHELPG
AIM
ESP

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²>	117.388
(<r²>)^1/2	10.835

All results from a given calculation for CH3CHCH2CH3 (2-Butyl radical)

using model chemistry: B3LYP/cc-pVDZ

States and conformations

All results from a given calculation for CH₃CHCH₂CH₃ (2-Butyl radical)