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	hartrees
Energy at 0K	-157.861158
Energy at 298.15K	-157.869613
HF Energy	-157.861158
Nuclear repulsion energy	125.518991

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3031	2933	33.77
2	A₁	2920	2825	103.65
3	A₁	1489	1440	18.40
4	A₁	1424	1377	2.46
5	A₁	1097	1062	0.78
6	A₁	758	733	1.87
7	A₁	265	256	3.02
8	A₂	3070	2970	0.00
9	A₂	1466	1419	0.00
10	A₂	973	941	0.00
11	A₂	134	130	0.00
12	E	3075	2975	46.29
12	E	3075	2975	46.30
13	E	3028	2930	23.46
13	E	3028	2930	23.46
14	E	2911	2817	38.19
14	E	2911	2817	38.19
15	E	1490	1442	3.00
15	E	1490	1442	3.00
16	E	1470	1422	2.91
16	E	1470	1422	2.91
17	E	1396	1351	3.48
17	E	1396	1351	3.48
18	E	1293	1251	5.81
18	E	1293	1251	5.81
19	E	1008	975	1.78
19	E	1008	975	1.78
20	E	937	907	0.51
20	E	937	907	0.51
21	E	379	367	0.14
21	E	379	367	0.14
22	E	134	130	0.02
22	E	134	130	0.02

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.171
C2	0.000	1.483	-0.018
C3	1.284	-0.741	-0.018
C4	-1.284	-0.741	-0.018
H5	0.000	1.750	-1.085
H6	1.516	-0.875	-1.085
H7	-1.516	-0.875	-1.085
H8	-0.885	1.945	0.424
H9	0.885	1.945	0.424
H10	2.127	-0.206	0.424
H11	1.242	-1.739	0.424
H12	-1.242	-1.739	0.424
H13	-2.127	-0.206	0.424

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.4949	1.4949	1.4949	2.1547	2.1547	2.1547	2.1516	2.1516	2.1516	2.1516	2.1516	2.1516
C2	1.4949		2.5686	2.5686	1.1008	2.9999	2.9999	1.0916	1.0916	2.7516	3.4809	3.4809	2.7516
C3	1.4949	2.5686		2.5686	2.9999	1.1008	2.9999	3.4809	2.7516	1.0916	1.0916	2.7516	3.4809
C4	1.4949	2.5686	2.5686		2.9999	2.9999	1.1008	2.7516	3.4809	3.4809	2.7516	1.0916	1.0916
H5	2.1547	1.1008	2.9999	2.9999		3.0319	3.0319	1.7607	1.7607	3.2605	3.9995	3.9995	3.2605
H6	2.1547	2.9999	1.1008	2.9999	3.0319		3.0319	3.9995	3.2605	1.7607	1.7607	3.2605	3.9995
H7	2.1547	2.9999	2.9999	1.1008	3.0319	3.0319		3.2605	3.9995	3.9995	3.2605	1.7607	1.7607
H8	2.1516	1.0916	3.4809	2.7516	1.7607	3.9995	3.2605		1.7696	3.7008	4.2534	3.7008	2.4838
H9	2.1516	1.0916	2.7516	3.4809	1.7607	3.2605	3.9995	1.7696		2.4838	3.7008	4.2534	3.7008
H10	2.1516	2.7516	1.0916	3.4809	3.2605	1.7607	3.9995	3.7008	2.4838		1.7696	3.7008	4.2534
H11	2.1516	3.4809	1.0916	2.7516	3.9995	1.7607	3.2605	4.2534	3.7008	1.7696		2.4838	3.7008
H12	2.1516	3.4809	2.7516	1.0916	3.9995	3.2605	1.7607	3.7008	4.2534	3.7008	2.4838		1.7696
H13	2.1516	2.7516	3.4809	1.0916	3.2605	3.9995	1.7607	2.4838	3.7008	4.2534	3.7008	1.7696

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	111.315	C1	C2	H8	111.631
C1	C2	H9	111.631	C1	C3	H6	111.315
C1	C3	H10	111.631	C1	C3	H11	111.631
C1	C4	H7	111.315	C1	C4	H12	111.631
C1	C4	H13	111.631	C2	C1	C3	118.431
C2	C1	C4	118.431	C3	C1	C4	118.431
H5	C2	H8	106.857	H5	C2	H9	106.857
H6	C3	H10	106.857	H6	C3	H11	106.857
H7	C4	H12	106.857	H7	C4	H13	106.857
H8	C2	H9	108.300	H10	C3	H11	108.300
H12	C4	H13	108.300

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

using model chemistry: B3LYPultrafine/aug-cc-pVTZ

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	0.642
2	C	-0.795
3	C	-0.795
4	C	-0.795
5	H	0.171
6	H	0.171
7	H	0.171
8	H	0.205
9	H	0.205
10	H	0.205
11	H	0.205
12	H	0.205
13	H	0.205

<r²>	98.606
(<r²>)^1/2	9.930

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

using model chemistry: B3LYPultrafine/aug-cc-pVTZ

States and conformations

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