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	hartrees
Energy at 0K	-157.575257
Energy at 298.15K	-157.583771
HF Energy	-157.409446
Nuclear repulsion energy	125.210243

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3094	2937	48.48
2	A₁	2999	2847	65.45
3	A₁	1540	1461	15.75
4	A₁	1473	1399	1.10
5	A₁	1131	1074	0.01
6	A₁	775	735	0.78
7	A₁	264	251	3.39
8	A₂	3136	2976	0.00
9	A₂	1524	1446	0.00
10	A₂	994	943	0.00
11	A₂	146	139	0.00
12	E	3141	2981	47.99
12	E	3141	2981	48.00
13	E	3091	2934	17.09
13	E	3091	2934	17.06
14	E	2991	2839	30.73
14	E	2991	2839	30.72
15	E	1546	1467	2.54
15	E	1546	1467	2.54
16	E	1522	1445	2.54
16	E	1522	1445	2.54
17	E	1448	1374	2.78
17	E	1448	1374	2.78
18	E	1330	1262	6.15
18	E	1330	1262	6.16
19	E	1034	981	2.21
19	E	1034	981	2.21
20	E	964	915	0.40
20	E	964	915	0.40
21	E	383	363	0.07
21	E	383	363	0.07
22	E	142	135	0.00
22	E	142	135	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.162
C2	0.000	1.485	-0.017
C3	1.286	-0.743	-0.017
C4	-1.286	-0.743	-0.017
H5	0.000	1.772	-1.083
H6	1.534	-0.886	-1.083
H7	-1.534	-0.886	-1.083
H8	-0.887	1.945	0.431
H9	0.887	1.945	0.431
H10	2.128	-0.204	0.431
H11	1.241	-1.741	0.431
H12	-1.241	-1.741	0.431
H13	-2.128	-0.204	0.431

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.4962	1.4962	1.4962	2.1657	2.1657	2.1657	2.1548	2.1548	2.1548	2.1548	2.1548	2.1548
C2	1.4962		2.5728	2.5728	1.1038	3.0188	3.0188	1.0951	1.0951	2.7542	3.4857	3.4857	2.7542
C3	1.4962	2.5728		2.5728	3.0188	1.1038	3.0188	3.4857	2.7542	1.0951	1.0951	2.7542	3.4857
C4	1.4962	2.5728	2.5728		3.0188	3.0188	1.1038	2.7542	3.4857	3.4857	2.7542	1.0951	1.0951
H5	2.1657	1.1038	3.0188	3.0188		3.0687	3.0687	1.7634	1.7634	3.2752	4.0213	4.0213	3.2752
H6	2.1657	3.0188	1.1038	3.0188	3.0687		3.0687	4.0213	3.2752	1.7634	1.7634	3.2752	4.0213
H7	2.1657	3.0188	3.0188	1.1038	3.0687	3.0687		3.2752	4.0213	4.0213	3.2752	1.7634	1.7634
H8	2.1548	1.0951	3.4857	2.7542	1.7634	4.0213	3.2752		1.7742	3.7032	4.2565	3.7032	2.4823
H9	2.1548	1.0951	2.7542	3.4857	1.7634	3.2752	4.0213	1.7742		2.4823	3.7032	4.2565	3.7032
H10	2.1548	2.7542	1.0951	3.4857	3.2752	1.7634	4.0213	3.7032	2.4823		1.7742	3.7032	4.2565
H11	2.1548	3.4857	1.0951	2.7542	4.0213	1.7634	3.2752	4.2565	3.7032	1.7742		2.4823	3.7032
H12	2.1548	3.4857	2.7542	1.0951	4.0213	3.2752	1.7634	3.7032	4.2565	3.7032	2.4823		1.7742
H13	2.1548	2.7542	3.4857	1.0951	3.2752	4.0213	1.7634	2.4823	3.7032	4.2565	3.7032	1.7742

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	111.921	C1	C2	H8	111.584
C1	C2	H9	111.584	C1	C3	H6	111.921
C1	C3	H10	111.584	C1	C3	H11	111.584
C1	C4	H7	111.921	C1	C4	H12	111.584
C1	C4	H13	111.584	C2	C1	C3	118.583
C2	C1	C4	118.583	C3	C1	C4	118.583
H5	C2	H8	106.632	H5	C2	H9	106.632
H6	C3	H10	106.632	H6	C3	H11	106.632
H7	C4	H12	106.632	H7	C4	H13	106.632
H8	C2	H9	108.206	H10	C3	H11	108.206
H12	C4	H13	108.206

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

using model chemistry: B2PLYP/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	0.100
2	C	-0.492
3	C	-0.492
4	C	-0.492
5	H	0.150
6	H	0.150
7	H	0.150
8	H	0.154
9	H	0.154
10	H	0.154
11	H	0.154
12	H	0.154
13	H	0.154

<r²>	98.550
(<r²>)^1/2	9.927

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

using model chemistry: B2PLYP/6-31G*

States and conformations

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