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	hartrees
Energy at 0K	-27.941839
Energy at 298.15K	-27.950244
Nuclear repulsion energy	71.497060

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3007	2930	90.33
2	A₁	2904	2830	110.10
3	A₁	1512	1473	24.41
4	A₁	1443	1407	0.79
5	A₁	1097	1069	0.00
6	A₁	739	720	1.09
7	A₁	255	249	4.78
8	A₂	3053	2975	0.00
9	A₂	1496	1458	0.00
10	A₂	973	949	0.00
11	A₂	128	125	0.00
12	E	3060	2982	77.97
12	E	3060	2982	77.93
13	E	3003	2926	24.40
13	E	3003	2926	24.41
14	E	2893	2819	55.76
14	E	2893	2819	55.76
15	E	1517	1478	4.24
15	E	1517	1478	4.24
16	E	1494	1456	3.67
16	E	1494	1456	3.67
17	E	1420	1384	7.93
17	E	1420	1384	7.93
18	E	1298	1265	9.00
18	E	1298	1265	9.00
19	E	1007	981	2.52
19	E	1007	981	2.52
20	E	948	924	0.20
20	E	948	924	0.20
21	E	372	362	0.07
21	E	372	362	0.07
22	E	126	123	0.00
22	E	126	123	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.161
C2	0.000	1.510	-0.008
C3	1.308	-0.755	-0.008
C4	-1.308	-0.755	-0.008
H5	0.000	1.807	-1.077
H6	1.565	-0.904	-1.077
H7	-1.565	-0.904	-1.077
H8	-0.891	1.967	0.447
H9	0.891	1.967	0.447
H10	2.149	-0.212	0.447
H11	1.258	-1.755	0.447
H12	-1.258	-1.755	0.447
H13	-2.149	-0.212	0.447

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5195	1.5195	1.5195	2.1904	2.1904	2.1904	2.1780	2.1780	2.1780	2.1780	2.1780	2.1780
C2	1.5195		2.6155	2.6155	1.1095	3.0688	3.0688	1.0995	1.0995	2.7909	3.5283	3.5283	2.7909
C3	1.5195	2.6155		2.6155	3.0688	1.1095	3.0688	3.5283	2.7909	1.0995	1.0995	2.7909	3.5283
C4	1.5195	2.6155	2.6155		3.0688	3.0688	1.1095	2.7909	3.5283	3.5283	2.7909	1.0995	1.0995
H5	2.1904	1.1095	3.0688	3.0688		3.1299	3.1299	1.7722	1.7722	3.3190	4.0732	4.0732	3.3190
H6	2.1904	3.0688	1.1095	3.0688	3.1299		3.1299	4.0732	3.3190	1.7722	1.7722	3.3190	4.0732
H7	2.1904	3.0688	3.0688	1.1095	3.1299	3.1299		3.3190	4.0732	4.0732	3.3190	1.7722	1.7722
H8	2.1780	1.0995	3.5283	2.7909	1.7722	4.0732	3.3190		1.7815	3.7397	4.2974	3.7397	2.5159
H9	2.1780	1.0995	2.7909	3.5283	1.7722	3.3190	4.0732	1.7815		2.5159	3.7397	4.2974	3.7397
H10	2.1780	2.7909	1.0995	3.5283	3.3190	1.7722	4.0732	3.7397	2.5159		1.7815	3.7397	4.2974
H11	2.1780	3.5283	1.0995	2.7909	4.0732	1.7722	3.3190	4.2974	3.7397	1.7815		2.5159	3.7397
H12	2.1780	3.5283	2.7909	1.0995	4.0732	3.3190	1.7722	3.7397	4.2974	3.7397	2.5159		1.7815
H13	2.1780	2.7909	3.5283	1.0995	3.3190	4.0732	1.7722	2.5159	3.7397	4.2974	3.7397	1.7815

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	111.904	C1	C2	H8	111.527
C1	C2	H9	111.527	C1	C3	H6	111.904
C1	C3	H10	111.527	C1	C3	H11	111.527
C1	C4	H7	111.904	C1	C4	H12	111.527
C1	C4	H13	111.527	C2	C1	C3	118.783
C2	C1	C4	118.783	C3	C1	C4	118.783
H5	C2	H8	106.695	H5	C2	H9	106.695
H6	C3	H10	106.695	H6	C3	H11	106.695
H7	C4	H12	106.695	H7	C4	H13	106.695
H8	C2	H9	108.223	H10	C3	H11	108.223
H12	C4	H13	108.223

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

using model chemistry: B3LYP/CEP-121G

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	0.308
2	C	-0.540
3	C	-0.540
4	C	-0.540
5	H	0.140
6	H	0.140
7	H	0.140
8	H	0.149
9	H	0.149
10	H	0.149
11	H	0.149
12	H	0.149
13	H	0.149

<r²>	87.375
(<r²>)^1/2	9.347

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

using model chemistry: B3LYP/CEP-121G

States and conformations

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