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	hartrees
Energy at 0K	-27.085639
Energy at 298.15K	-27.094350
Nuclear repulsion energy	71.760043

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3243	2923	162.60
2	A₁	3157	2846	105.83
3	A₁	1631	1470	24.91
4	A₁	1569	1414	2.09
5	A₁	1212	1092	0.15
6	A₁	795	717	0.79
7	A₁	294	265	5.68
8	A₂	3271	2949	0.00
9	A₂	1611	1452	0.00
10	A₂	1055	951	0.00
11	A₂	142	128	0.00
12	E	3281	2957	117.68
12	E	3281	2957	117.68
13	E	3234	2915	28.39
13	E	3234	2915	28.39
14	E	3148	2837	55.82
14	E	3148	2837	55.82
15	E	1629	1469	4.34
15	E	1629	1469	4.34
16	E	1614	1455	3.49
16	E	1614	1455	3.49
17	E	1550	1397	10.63
17	E	1550	1397	10.63
18	E	1399	1261	10.43
18	E	1399	1261	10.43
19	E	1092	984	1.82
19	E	1092	984	1.82
20	E	1030	928	0.23
20	E	1030	928	0.23
21	E	388	350	0.06
21	E	388	350	0.06
22	E	156	141	0.00
22	E	156	141	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.223
C2	0.000	1.506	-0.014
C3	1.305	-0.753	-0.014
C4	-1.305	-0.753	-0.014
H5	0.000	1.743	-1.086
H6	1.509	-0.871	-1.086
H7	-1.509	-0.871	-1.086
H8	-0.883	1.976	0.422
H9	0.883	1.976	0.422
H10	2.152	-0.223	0.422
H11	1.269	-1.753	0.422
H12	-1.269	-1.753	0.422
H13	-2.152	-0.223	0.422

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5251	1.5251	1.5251	2.1800	2.1800	2.1800	2.1731	2.1731	2.1731	2.1731	2.1731	2.1731
C2	1.5251		2.6093	2.6093	1.0978	3.0136	3.0136	1.0909	1.0909	2.7954	3.5246	3.5246	2.7954
C3	1.5251	2.6093		2.6093	3.0136	1.0978	3.0136	3.5246	2.7954	1.0909	1.0909	2.7954	3.5246
C4	1.5251	2.6093	2.6093		3.0136	3.0136	1.0978	2.7954	3.5246	3.5246	2.7954	1.0909	1.0909
H5	2.1800	1.0978	3.0136	3.0136		3.0187	3.0187	1.7630	1.7630	3.2821	4.0129	4.0129	3.2821
H6	2.1800	3.0136	1.0978	3.0136	3.0187		3.0187	4.0129	3.2821	1.7630	1.7630	3.2821	4.0129
H7	2.1800	3.0136	3.0136	1.0978	3.0187	3.0187		3.2821	4.0129	4.0129	3.2821	1.7630	1.7630
H8	2.1731	1.0909	3.5246	2.7954	1.7630	4.0129	3.2821		1.7662	3.7482	4.3050	3.7482	2.5388
H9	2.1731	1.0909	2.7954	3.5246	1.7630	3.2821	4.0129	1.7662		2.5388	3.7482	4.3050	3.7482
H10	2.1731	2.7954	1.0909	3.5246	3.2821	1.7630	4.0129	3.7482	2.5388		1.7662	3.7482	4.3050
H11	2.1731	3.5246	1.0909	2.7954	4.0129	1.7630	3.2821	4.3050	3.7482	1.7662		2.5388	3.7482
H12	2.1731	3.5246	2.7954	1.0909	4.0129	3.2821	1.7630	3.7482	4.3050	3.7482	2.5388		1.7662
H13	2.1731	2.7954	3.5246	1.0909	3.2821	4.0129	1.7630	2.5388	3.7482	4.3050	3.7482	1.7662

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	111.393	C1	C2	H8	111.260
C1	C2	H9	111.260	C1	C3	H6	111.393
C1	C3	H10	111.260	C1	C3	H11	111.260
C1	C4	H7	111.393	C1	C4	H12	111.260
C1	C4	H13	111.260	C2	C1	C3	117.622
C2	C1	C4	117.622	C3	C1	C4	117.622
H5	C2	H8	107.317	H5	C2	H9	107.317
H6	C3	H10	107.316	H6	C3	H11	107.317
H7	C4	H12	107.317	H7	C4	H13	107.316
H8	C2	H9	108.099	H10	C3	H11	108.099
H12	C4	H13	108.099

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

using model chemistry: HF/CEP-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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Number	Element	Mulliken
1	C	0.049
2	C	-0.337
3	C	-0.337
4	C	-0.337
5	H	0.090
6	H	0.090
7	H	0.090
8	H	0.115
9	H	0.115
10	H	0.115
11	H	0.115
12	H	0.115
13	H	0.115

<r²>	86.619
(<r²>)^1/2	9.307

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

using model chemistry: HF/CEP-31G

States and conformations

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