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	hartrees
Energy at 0K	-157.859959
Energy at 298.15K	-157.868415
Nuclear repulsion energy	125.486739

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3032	2931	37.18
2	A₁	2924	2826	95.05
3	A₁	1489	1439	16.94
4	A₁	1427	1379	2.23
5	A₁	1097	1060	0.18
6	A₁	758	732	1.35
7	A₁	265	256	2.93
8	A₂	3071	2968	0.00
9	A₂	1469	1420	0.00
10	A₂	973	941	0.00
11	A₂	134	130	0.00
12	E	3075	2973	48.87
12	E	3075	2973	48.86
13	E	3029	2928	23.23
13	E	3029	2928	23.22
14	E	2916	2818	35.33
14	E	2916	2818	35.34
15	E	1492	1443	2.81
15	E	1492	1443	2.81
16	E	1471	1422	2.94
16	E	1471	1422	2.94
17	E	1399	1352	3.40
17	E	1399	1352	3.40
18	E	1295	1251	6.16
18	E	1295	1251	6.16
19	E	1008	975	1.87
19	E	1008	975	1.87
20	E	938	907	0.61
20	E	938	907	0.61
21	E	381	368	0.12
21	E	381	368	0.12
22	E	133	129	0.02
22	E	133	129	0.02

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.147
C2	0.000	1.483	-0.014
C3	1.284	-0.741	-0.014
C4	-1.284	-0.741	-0.014
H5	0.000	1.781	-1.076
H6	1.542	-0.891	-1.076
H7	-1.542	-0.891	-1.076
H8	-0.885	1.939	0.434
H9	0.885	1.939	0.434
H10	2.122	-0.203	0.434
H11	1.237	-1.736	0.434
H12	-1.237	-1.736	0.434
H13	-2.122	-0.203	0.434

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.4914	1.4914	1.4914	2.1606	2.1606	2.1606	2.1510	2.1510	2.1510	2.1510	2.1510	2.1510
C2	1.4914		2.5680	2.5680	1.1027	3.0229	3.0229	1.0923	1.0923	2.7471	3.4774	3.4774	2.7471
C3	1.4914	2.5680		2.5680	3.0229	1.1027	3.0229	3.4774	2.7471	1.0923	1.0923	2.7471	3.4774
C4	1.4914	2.5680	2.5680		3.0229	3.0229	1.1027	2.7471	3.4774	3.4774	2.7471	1.0923	1.0923
H5	2.1606	1.1027	3.0229	3.0229		3.0848	3.0848	1.7574	1.7574	3.2743	4.0226	4.0226	3.2743
H6	2.1606	3.0229	1.1027	3.0229	3.0848		3.0848	4.0226	3.2743	1.7574	1.7574	3.2743	4.0226
H7	2.1606	3.0229	3.0229	1.1027	3.0848	3.0848		3.2743	4.0226	4.0226	3.2743	1.7574	1.7574
H8	2.1510	1.0923	3.4774	2.7471	1.7574	4.0226	3.2743		1.7701	3.6924	4.2442	3.6924	2.4741
H9	2.1510	1.0923	2.7471	3.4774	1.7574	3.2743	4.0226	1.7701		2.4741	3.6924	4.2442	3.6924
H10	2.1510	2.7471	1.0923	3.4774	3.2743	1.7574	4.0226	3.6924	2.4741		1.7700	3.6924	4.2442
H11	2.1510	3.4774	1.0923	2.7471	4.0226	1.7574	3.2743	4.2442	3.6924	1.7700		2.4741	3.6924
H12	2.1510	3.4774	2.7471	1.0923	4.0226	3.2743	1.7574	3.6924	4.2442	3.6924	2.4741		1.7700
H13	2.1510	2.7471	3.4774	1.0923	3.2743	4.0226	1.7574	2.4741	3.6924	4.2442	3.6924	1.7700

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	111.919	C1	C2	H8	111.791
C1	C2	H9	111.791	C1	C3	H6	111.919
C1	C3	H10	111.791	C1	C3	H11	111.791
C1	C4	H7	111.919	C1	C4	H12	111.791
C1	C4	H13	111.791	C2	C1	C3	118.842
C2	C1	C4	118.842	C3	C1	C4	118.842
H5	C2	H8	106.388	H5	C2	H9	106.388
H6	C3	H10	106.388	H6	C3	H11	106.388
H7	C4	H12	106.388	H7	C4	H13	106.388
H8	C2	H9	108.243	H10	C3	H11	108.243
H12	C4	H13	108.243

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

using model chemistry: B3LYP/cc-pVTZ

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	0.042	0.268
2	C	-0.282	-0.455
3	C	-0.282	-0.367
4	C	-0.282	-0.367
5	H	0.083	0.122
6	H	0.083	0.105
7	H	0.083	0.105
8	H	0.093	0.115
9	H	0.093	0.115
10	H	0.093	0.091
11	H	0.093	0.089
12	H	0.093	0.089
13	H	0.093	0.091

	x	y	z	Total
	0.000	0.000	-0.173	0.173
CHELPG
AIM
ESP	0.002	-0.222	0.000	0.222

<r²>	98.590
(<r²>)^1/2	9.929

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

using model chemistry: B3LYP/cc-pVTZ

States and conformations

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