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	hartrees
Energy at 0K	-156.941938
Energy at 298.15K	-156.950406
Nuclear repulsion energy	124.704522

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3055	2939	36.19
2	A₁	2958	2846	63.03
3	A₁	1557	1498	21.82
4	A₁	1476	1420	1.16
5	A₁	1136	1092	2.03
6	A₁	738	710	0.67
7	A₁	244	235	5.47
8	A₂	3092	2974	0.00
9	A₂	1538	1479	0.00
10	A₂	1012	973	0.00
11	A₂	148	142	0.00
12	E	3098	2980	41.56
12	E	3098	2980	41.56
13	E	3052	2936	17.80
13	E	3052	2936	17.81
14	E	2950	2838	23.34
14	E	2950	2838	23.35
15	E	1561	1501	4.36
15	E	1561	1501	4.36
16	E	1537	1478	2.66
16	E	1537	1478	2.66
17	E	1449	1394	5.93
17	E	1449	1394	5.92
18	E	1297	1248	12.64
18	E	1297	1248	12.63
19	E	1020	981	2.34
19	E	1020	981	2.34
20	E	972	935	0.01
20	E	972	935	0.01
21	E	380	365	0.01
21	E	380	365	0.01
22	E	136	131	0.00
22	E	136	131	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.168
C2	0.000	1.494	-0.018
C3	1.294	-0.747	-0.018
C4	-1.294	-0.747	-0.018
H5	0.000	1.768	-1.090
H6	1.531	-0.884	-1.090
H7	-1.531	-0.884	-1.090
H8	-0.890	1.951	0.431
H9	0.890	1.951	0.431
H10	2.134	-0.204	0.431
H11	1.244	-1.746	0.431
H12	-1.244	-1.746	0.431
H13	-2.134	-0.204	0.431

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5052	1.5052	1.5052	2.1696	2.1696	2.1696	2.1603	2.1603	2.1603	2.1603	2.1603	2.1603
C2	1.5052		2.5870	2.5870	1.1061	3.0241	3.0241	1.0970	1.0970	2.7642	3.4996	3.4996	2.7642
C3	1.5052	2.5870		2.5870	3.0241	1.1061	3.0241	3.4996	2.7642	1.0970	1.0971	2.7642	3.4996
C4	1.5052	2.5870	2.5870		3.0241	3.0241	1.1061	2.7642	3.4996	3.4996	2.7642	1.0971	1.0970
H5	2.1696	1.1061	3.0241	3.0241		3.0620	3.0620	1.7719	1.7719	3.2800	4.0263	4.0263	3.2800
H6	2.1696	3.0241	1.1061	3.0241	3.0620		3.0620	4.0263	3.2800	1.7719	1.7719	3.2800	4.0263
H7	2.1696	3.0241	3.0241	1.1061	3.0620	3.0620		3.2800	4.0263	4.0263	3.2800	1.7719	1.7719
H8	2.1603	1.0970	3.4996	2.7642	1.7719	4.0263	3.2800		1.7807	3.7138	4.2689	3.7138	2.4882
H9	2.1603	1.0970	2.7642	3.4996	1.7719	3.2800	4.0263	1.7807		2.4882	3.7138	4.2689	3.7138
H10	2.1603	2.7642	1.0970	3.4996	3.2800	1.7719	4.0263	3.7138	2.4882		1.7807	3.7138	4.2689
H11	2.1603	3.4996	1.0971	2.7642	4.0263	1.7719	3.2800	4.2689	3.7138	1.7807		2.4882	3.7138
H12	2.1603	3.4996	2.7642	1.0971	4.0263	3.2800	1.7719	3.7138	4.2689	3.7138	2.4882		1.7807
H13	2.1603	2.7642	3.4996	1.0970	3.2800	4.0263	1.7719	2.4882	3.7138	4.2689	3.7138	1.7807

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	111.459	C1	C2	H8	111.264
C1	C2	H9	111.264	C1	C3	H6	111.459
C1	C3	H10	111.264	C1	C3	H11	111.264
C1	C4	H7	111.459	C1	C4	H12	111.264
C1	C4	H13	111.264	C2	C1	C3	118.493
C2	C1	C4	118.493	C3	C1	C4	118.493
H5	C2	H8	107.075	H5	C2	H9	107.075
H6	C3	H10	107.075	H6	C3	H11	107.075
H7	C4	H12	107.075	H7	C4	H13	107.075
H8	C2	H9	108.500	H10	C3	H11	108.500
H12	C4	H13	108.500

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

using model chemistry: B3LYP/3-21G*

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	0.043
2	C	-0.587
3	C	-0.587
4	C	-0.587
5	H	0.189
6	H	0.189
7	H	0.189
8	H	0.192
9	H	0.192
10	H	0.192
11	H	0.192
12	H	0.192
13	H	0.192

<r²>	99.060
(<r²>)^1/2	9.953

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

using model chemistry: B3LYP/3-21G*

States and conformations

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