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	hartrees
Energy at 0K	-196.982535
Energy at 298.15K
Nuclear repulsion energy	179.846476

Atom	x (Å)	y (Å)	z (Å)
C1	-0.908	1.441	0.002
H2	-0.043	2.118	-0.089
H3	-1.600	1.661	-0.831
H4	-1.444	1.740	0.931
C5	2.045	-0.036	-0.372
H6	2.068	1.041	-0.604
H7	3.010	-0.299	0.092
H8	1.963	-0.580	-1.327
C9	0.860	-0.386	0.574
H10	0.889	-1.468	0.791
H11	1.039	0.125	1.544
C12	-0.499	-0.009	0.027
C13	-1.553	-1.060	-0.192
H14	-1.114	-2.040	-0.444
H15	-2.185	-1.223	0.711
H16	-2.253	-0.780	-1.000

	C1	H2	H3	H4	C5	H6	H7	H8	C9	H10	H11	C12	C13	H14	H15	H16
C1		1.1027	1.1048	1.1137	3.3233	3.0638	4.2885	3.7539	2.6055	3.5090	2.8107	1.5061	2.5895	3.5148	3.0379	2.7825
H2	1.1027		1.7839	1.7741	3.0137	2.4255	3.8989	3.5827	2.7432	3.8085	2.7946	2.1782	3.5200	4.3083	4.0489	3.7564
H3	1.1048	1.7839		1.7712	4.0467	3.7269	5.0938	4.2378	3.4944	4.3145	3.8680	2.1758	2.7950	3.7521	3.3225	2.5322
H4	1.1137	1.7741	1.7712		4.1266	3.8963	4.9703	4.6996	3.1549	3.9689	3.0246	2.1838	3.0185	4.0355	3.0622	3.2764
C5	3.3233	3.0137	4.0467	4.1266		1.1018	1.1027	1.1016	1.5566	2.1774	2.1701	2.5756	3.7459	3.7423	4.5257	4.4069
H6	3.0638	2.4255	3.7269	3.8963	1.1018		1.7799	1.7782	2.2098	3.1034	2.5514	2.8444	4.2071	4.4324	4.9949	4.7057
H7	4.2885	3.8989	5.0938	4.9703	1.1027	1.7799		1.7854	2.2057	2.5208	2.4847	3.5220	4.6354	4.5089	5.3133	5.3965
H8	3.7539	3.5827	4.2378	4.6996	1.1016	1.7782	1.7854		2.2056	2.5348	3.0965	2.8667	3.7257	3.5182	4.6660	4.2327
C9	2.6055	2.7432	3.4944	3.1549	1.5566	2.2098	2.2057	2.2056		1.1041	1.1112	1.5125	2.6197	2.7691	3.1609	3.5098
H10	3.5090	3.8085	4.3145	3.9689	2.1774	3.1034	2.5208	2.5348	1.1041		1.7683	2.1544	2.6645	2.4224	3.0852	3.6816
H11	2.8107	2.7946	3.8680	3.0246	2.1701	2.5514	2.4847	3.0965	1.1112	1.7683		2.1648	3.3374	3.6438	3.5928	4.2577
C12	1.5061	2.1782	2.1758	2.1838	2.5756	2.8444	3.5220	2.8667	1.5125	2.1544	2.1648		1.5047	2.1738	2.1880	2.1736
C13	2.5895	3.5200	2.7950	3.0185	3.7459	4.2071	4.6354	3.7257	2.6197	2.6645	3.3374	1.5047		1.1030	1.1143	1.1050
H14	3.5148	4.3083	3.7521	4.0355	3.7423	4.4324	4.5089	3.5182	2.7691	2.4224	3.6438	2.1738	1.1030		1.7744	1.7866
H15	3.0379	4.0489	3.3225	3.0622	4.5257	4.9949	5.3133	4.6660	3.1609	3.0852	3.5928	2.1880	1.1143	1.7744		1.7695
H16	2.7825	3.7564	2.5322	3.2764	4.4069	4.7057	5.3965	4.2327	3.5098	3.6816	4.2577	2.1736	1.1050	1.7866	1.7695

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C12	C9	119.341	C1	C12	C13	118.646
H2	C1	H3	107.823	H2	C1	H4	106.340
H2	C1	C12	112.299	H3	C1	H4	105.947
H3	C1	C12	111.972	H4	C1	C12	112.064
C5	C9	H10	108.651	C5	C9	H11	107.698
C5	C9	C12	114.107	H6	C5	H7	107.678
H6	C5	H8	107.609	H6	C5	C9	111.302
H7	C5	H8	108.186	H7	C5	C9	110.928
H8	C5	C9	110.986	C9	C12	C13	120.511
H10	C9	H11	105.923	H10	C9	C12	109.862
H11	C9	C12	110.254	C12	C13	H14	112.023
C12	C13	H15	112.463	C12	C13	H16	111.880
H14	C13	H15	106.307	H14	C13	H16	108.028
H15	C13	H16	105.748

Number	Element	Mulliken
1	C	-0.323
2	H	0.093
3	H	0.093
4	H	0.093
5	C	-0.277
6	H	0.093
7	H	0.083
8	H	0.093
9	C	-0.180
10	H	0.075
11	H	0.079
12	C	0.126
13	C	-0.324
14	H	0.092
15	H	0.094
16	H	0.092

All results from a given calculation for C₅H₁₁ (2-Methylbut-2-yl radical)

using model chemistry: BLYP/6-31G**

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
	-0.075	0.005	0.123	0.144
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>	158.293
(<r²>)^1/2	12.581

All results from a given calculation for C5H11 (2-Methylbut-2-yl radical)

using model chemistry: BLYP/6-31G**

States and conformations

All results from a given calculation for C₅H₁₁ (2-Methylbut-2-yl radical)