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	hartrees
Energy at 0K	-156.941938
Energy at 298.15K	-156.950418
Nuclear repulsion energy	124.704522

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3055	2948	36.19
2	A₁	2958	2855	63.03
3	A₁	1557	1502	21.82
4	A₁	1476	1425	1.16
5	A₁	1136	1096	2.03
6	A₁	738	712	0.67
7	A₁	244	236	5.47
8	A₂	3092	2983	0.00
9	A₂	1538	1484	0.00
10	A₂	1012	976	0.00
11	A₂	148	143	0.00
12	E	3098	2989	41.56
12	E	3098	2989	41.56
13	E	3052	2945	17.80
13	E	3052	2945	17.81
14	E	2950	2846	23.35
14	E	2950	2846	23.34
15	E	1561	1506	4.36
15	E	1561	1506	4.36
16	E	1537	1483	2.66
16	E	1537	1483	2.66
17	E	1449	1398	5.92
17	E	1449	1398	5.93
18	E	1297	1252	12.64
18	E	1297	1252	12.63
19	E	1020	984	2.34
19	E	1020	984	2.34
20	E	972	938	0.01
20	E	972	938	0.01
21	E	380	367	0.01
21	E	380	367	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	ESP
1	C	0.043	0.186
2	C	-0.587	-0.447
3	C	-0.587	-0.446
4	C	-0.587	-0.411
5	H	0.189	0.137
6	H	0.189	0.136
7	H	0.189	0.129
8	H	0.192	0.124
9	H	0.192	0.122
10	H	0.192	0.123
11	H	0.192	0.122
12	H	0.192	0.112
13	H	0.192	0.113

	x	y	z	Total
	0.000	0.000	-0.298	0.298
CHELPG
AIM
ESP	0.003	0.004	0.352	0.352

<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)