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	hartrees
Energy at 0K	-157.756638
Energy at 298.15K
Nuclear repulsion energy	125.278714

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.136
C2	0.000	1.485	-0.014
C3	1.286	-0.742	-0.014
C4	-1.286	-0.742	-0.014
H5	0.000	1.798	-1.073
H6	1.557	-0.899	-1.073
H7	-1.557	-0.899	-1.073
H8	0.888	1.939	0.442
H9	-0.888	1.939	0.442
H10	1.235	-1.738	0.442
H11	2.123	-0.200	0.442
H12	-2.123	-0.200	0.442
H13	-1.235	-1.738	0.442

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.4920	1.4920	1.4920	2.1670	2.1670	2.1670	2.1540	2.1540	2.1540	2.1540	2.1540	2.1540
C2	1.4920		2.5712	2.5712	1.1051	3.0380	3.0380	1.0963	1.0963	3.4810	2.7481	2.7481	3.4810
C3	1.4920	2.5712		2.5712	3.0380	1.1051	3.0380	2.7481	3.4810	1.0963	1.0963	3.4810	2.7481
C4	1.4920	2.5712	2.5712		3.0380	3.0380	1.1051	3.4810	2.7481	2.7481	3.4810	1.0963	1.0963
H5	2.1670	1.1051	3.0380	3.0380		3.1146	3.1146	1.7617	1.7617	4.0406	3.2857	3.2857	4.0406
H6	2.1670	3.0380	1.1051	3.0380	3.1146		3.1146	3.2857	4.0406	1.7617	1.7617	4.0406	3.2857
H7	2.1670	3.0380	3.0380	1.1051	3.1146	3.1146		4.0406	3.2857	3.2857	4.0406	1.7617	1.7617
H8	2.1540	1.0963	2.7481	3.4810	1.7617	3.2857	4.0406		1.7755	3.6929	2.4698	3.6929	4.2454
H9	2.1540	1.0963	3.4810	2.7481	1.7617	4.0406	3.2857	1.7755		4.2454	3.6929	2.4698	3.6929
H10	2.1540	3.4810	1.0963	2.7481	4.0406	1.7617	3.2857	3.6929	4.2454		1.7755	3.6929	2.4698
H11	2.1540	2.7481	1.0963	3.4810	3.2857	1.7617	4.0406	2.4698	3.6929	1.7755		4.2454	3.6929
H12	2.1540	2.7481	3.4810	1.0963	3.2857	4.0406	1.7617	3.6929	2.4698	3.6929	4.2454		1.7755
H13	2.1540	3.4810	2.7481	1.0963	4.0406	3.2857	1.7617	4.2454	3.6929	2.4698	3.6929	1.7755

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	112.248	C1	C2	H8	111.738
C1	C2	H9	111.738	C1	C3	H6	112.248
C1	C3	H10	111.738	C1	C3	H11	111.738
C1	C4	H7	112.248	C1	C4	H12	111.738
C1	C4	H13	111.738	C2	C1	C3	119.007
C2	C1	C4	119.007	C3	C1	C4	119.007
H5	C2	H8	106.314	H5	C2	H9	106.314
H6	C3	H10	106.314	H6	C3	H11	106.314
H7	C4	H12	106.314	H7	C4	H13	106.314
H8	C2	H9	108.156	H10	C3	H11	108.156
H12	C4	H13	108.156

Number	Element	Mulliken
1	C	0.214
2	C	-0.488
3	C	-0.488
4	C	-0.488
5	H	0.138
6	H	0.138
7	H	0.138
8	H	0.139
9	H	0.139
10	H	0.139
11	H	0.139
12	H	0.139
13	H	0.139

All results from a given calculation for C(CH₃)₃ (Tert-butyl radical)

using model chemistry: B3PW91/6-31G(2df,p)

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
x	7.224	0.001	0.000
y	0.001	5.615	0.000
z	0.000	0.000	7.223

<r²>	98.273
(<r²>)^1/2	9.913

All results from a given calculation for C(CH3)3 (Tert-butyl radical)

using model chemistry: B3PW91/6-31G(2df,p)

States and conformations

All results from a given calculation for C(CH₃)₃ (Tert-butyl radical)