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	hartrees
Energy at 0K	-157.695773
Energy at 298.15K	-157.704092
Nuclear repulsion energy	124.225227

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2968	2945	44.32
2	A₁	2859	2837	93.58
3	A₁	1463	1452	11.32
4	A₁	1402	1392	0.96
5	A₁	1069	1060	0.21
6	A₁	737	731	0.63
7	A₁	254	252	3.02
8	A₂	3010	2987	0.00
9	A₂	1446	1435	0.00
10	A₂	950	943	0.00
11	A₂	136	135	0.00
12	E	3015	2991	54.55
12	E	3015	2991	54.56
13	E	2964	2941	24.79
13	E	2964	2941	24.78
14	E	2848	2826	39.35
14	E	2848	2826	39.35
15	E	1470	1459	1.47
15	E	1470	1459	1.47
16	E	1446	1434	2.00
16	E	1446	1434	2.00
17	E	1372	1362	0.27
17	E	1372	1362	0.27
18	E	1260	1251	7.68
18	E	1260	1251	7.69
19	E	983	975	2.16
19	E	983	975	2.16
20	E	917	910	0.87
20	E	917	910	0.87
21	E	374	371	0.08
21	E	374	371	0.08
22	E	125	124	0.00
22	E	125	124	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.138
C2	0.000	1.497	-0.013
C3	1.297	-0.749	-0.013
C4	-1.297	-0.749	-0.013
H5	0.000	1.816	-1.081
H6	1.573	-0.908	-1.081
H7	-1.573	-0.908	-1.081
H8	-0.894	1.957	0.443
H9	0.894	1.957	0.443
H10	2.141	-0.204	0.443
H11	1.247	-1.752	0.443
H12	-1.247	-1.752	0.443
H13	-2.141	-0.204	0.443

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5051	1.5051	1.5051	2.1874	2.1874	2.1874	2.1726	2.1726	2.1726	2.1726	2.1726	2.1726
C2	1.5051		2.5937	2.5937	1.1143	3.0660	3.0660	1.1038	1.1038	2.7730	3.5109	3.5109	2.7730
C3	1.5051	2.5937		2.5937	3.0660	1.1143	3.0660	3.5109	2.7730	1.1038	1.1038	2.7730	3.5109
C4	1.5051	2.5937	2.5937		3.0660	3.0660	1.1143	2.7730	3.5109	3.5109	2.7730	1.1038	1.1038
H5	2.1874	1.1143	3.0660	3.0660		3.1455	3.1455	1.7728	1.7728	3.3153	4.0761	4.0761	3.3153
H6	2.1874	3.0660	1.1143	3.0660	3.1455		3.1455	4.0761	3.3153	1.7728	1.7728	3.3153	4.0761
H7	2.1874	3.0660	3.0660	1.1143	3.1455	3.1455		3.3153	4.0761	4.0761	3.3153	1.7728	1.7728
H8	2.1726	1.1038	3.5109	2.7730	1.7728	4.0761	3.3153		1.7877	3.7257	4.2827	3.7257	2.4950
H9	2.1726	1.1038	2.7730	3.5109	1.7728	3.3153	4.0761	1.7877		2.4950	3.7257	4.2827	3.7257
H10	2.1726	2.7730	1.1038	3.5109	3.3153	1.7728	4.0761	3.7257	2.4950		1.7877	3.7257	4.2827
H11	2.1726	3.5109	1.1038	2.7730	4.0761	1.7728	3.3153	4.2827	3.7257	1.7877		2.4950	3.7257
H12	2.1726	3.5109	2.7730	1.1038	4.0761	3.3153	1.7728	3.7257	4.2827	3.7257	2.4950		1.7877
H13	2.1726	2.7730	3.5109	1.1038	3.3153	4.0761	1.7728	2.4950	3.7257	4.2827	3.7257	1.7877

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	112.386	C1	C2	H8	111.850
C1	C2	H9	111.850	C1	C3	H6	112.386
C1	C3	H10	111.850	C1	C3	H11	111.849
C1	C4	H7	112.386	C1	C4	H12	111.849
C1	C4	H13	111.850	C2	C1	C3	119.001
C2	C1	C4	119.001	C3	C1	C4	119.001
H5	C2	H8	106.117	H5	C2	H9	106.117
H6	C3	H10	106.117	H6	C3	H11	106.117
H7	C4	H12	106.117	H7	C4	H13	106.117
H8	C2	H9	108.157	H10	C3	H11	108.157
H12	C4	H13	108.157

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

using model chemistry: BLYP/6-31G**

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	0.115
2	C	-0.314
3	C	-0.314
4	C	-0.314
5	H	0.092
6	H	0.092
7	H	0.092
8	H	0.092
9	H	0.092
10	H	0.092
11	H	0.092
12	H	0.092
13	H	0.092

<r²>	99.948
(<r²>)^1/2	9.997

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

using model chemistry: BLYP/6-31G**

States and conformations

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