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	hartrees
Energy at 0K	-157.721822
Energy at 298.15K	-157.730151
Nuclear repulsion energy	124.414703

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2954	2946	46.92
2	A₁	2836	2829	133.94
3	A₁	1471	1467	20.14
4	A₁	1404	1401	1.66
5	A₁	1072	1070	0.04
6	A₁	734	732	1.33
7	A₁	257	256	3.10
8	A₂	2989	2982	0.00
9	A₂	1450	1447	0.00
10	A₂	955	952	0.00
11	A₂	128	128	0.00
12	E	2995	2987	65.94
12	E	2995	2987	65.95
13	E	2949	2942	31.27
13	E	2949	2942	31.26
14	E	2825	2818	42.97
14	E	2825	2818	42.97
15	E	1474	1470	3.82
15	E	1474	1470	3.83
16	E	1451	1447	3.05
16	E	1451	1447	3.05
17	E	1375	1371	2.41
17	E	1375	1371	2.41
18	E	1257	1254	6.71
18	E	1257	1254	6.70
19	E	982	980	1.94
19	E	982	980	1.94
20	E	920	918	0.86
20	E	920	918	0.86
21	E	376	375	0.12
21	E	376	375	0.12
22	E	126	125	0.03
22	E	126	125	0.03

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.145
C2	0.000	1.495	-0.014
C3	1.294	-0.747	-0.014
C4	-1.294	-0.747	-0.014
H5	0.000	1.804	-1.083
H6	1.562	-0.902	-1.083
H7	-1.562	-0.902	-1.083
H8	-0.891	1.958	0.438
H9	0.891	1.958	0.438
H10	2.141	-0.207	0.438
H11	1.250	-1.751	0.438
H12	-1.250	-1.751	0.438
H13	-2.141	-0.207	0.438

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5030	1.5030	1.5030	2.1828	2.1828	2.1828	2.1714	2.1714	2.1714	2.1714	2.1714	2.1714
C2	1.5030		2.5886	2.5886	1.1132	3.0542	3.0542	1.1019	1.1019	2.7725	3.5073	3.5073	2.7725
C3	1.5030	2.5886		2.5886	3.0542	1.1132	3.0542	3.5073	2.7725	1.1019	1.1019	2.7725	3.5073
C4	1.5030	2.5886	2.5886		3.0542	3.0542	1.1132	2.7725	3.5073	3.5073	2.7725	1.1019	1.1019
H5	2.1828	1.1132	3.0542	3.0542		3.1247	3.1247	1.7704	1.7704	3.3087	4.0642	4.0642	3.3087
H6	2.1828	3.0542	1.1132	3.0542	3.1247		3.1247	4.0642	3.3087	1.7704	1.7704	3.3087	4.0642
H7	2.1828	3.0542	3.0542	1.1132	3.1247	3.1247		3.3087	4.0642	4.0642	3.3087	1.7704	1.7704
H8	2.1714	1.1019	3.5073	2.7725	1.7704	4.0642	3.3087		1.7826	3.7265	4.2830	3.7265	2.5004
H9	2.1714	1.1019	2.7725	3.5073	1.7704	3.3087	4.0642	1.7826		2.5004	3.7265	4.2830	3.7265
H10	2.1714	2.7725	1.1019	3.5073	3.3087	1.7704	4.0642	3.7265	2.5004		1.7826	3.7265	4.2830
H11	2.1714	3.5073	1.1019	2.7725	4.0642	1.7704	3.3087	4.2830	3.7265	1.7826		2.5004	3.7265
H12	2.1714	3.5073	2.7725	1.1019	4.0642	3.3087	1.7704	3.7265	4.2830	3.7265	2.5004		1.7826
H13	2.1714	2.7725	3.5073	1.1019	3.3087	4.0642	1.7704	2.5004	3.7265	4.2830	3.7265	1.7826

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	112.233	C1	C2	H8	112.013
C1	C2	H9	112.013	C1	C3	H6	112.233
C1	C3	H10	112.013	C1	C3	H11	112.013
C1	C4	H7	112.233	C1	C4	H12	112.013
C1	C4	H13	112.013	C2	C1	C3	118.889
C2	C1	C4	118.889	C3	C1	C4	118.889
H5	C2	H8	106.112	H5	C2	H9	106.112
H6	C3	H10	106.112	H6	C3	H11	106.112
H7	C4	H12	106.112	H7	C4	H13	106.112
H8	C2	H9	107.974	H10	C3	H11	107.974
H12	C4	H13	107.974

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

using model chemistry: BLYP/6-311G*

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	0.077
2	C	-0.611
3	C	-0.611
4	C	-0.611
5	H	0.189
6	H	0.189
7	H	0.189
8	H	0.198
9	H	0.198
10	H	0.198
11	H	0.198
12	H	0.198
13	H	0.198

<r²>	100.236
(<r²>)^1/2	10.012

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

using model chemistry: BLYP/6-311G*

States and conformations

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