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	hartrees
Energy at 0K	-157.802622
Energy at 298.15K	-157.811284
HF Energy	-157.802622
Nuclear repulsion energy	125.749088

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3066	2932	40.78
2	A₁	2967	2839	77.59
3	A₁	1499	1434	21.54
4	A₁	1432	1370	2.39
5	A₁	1107	1059	0.37
6	A₁	773	739	1.55
7	A₁	269	258	3.61
8	A₂	3110	2975	0.00
9	A₂	1477	1413	0.00
10	A₂	975	933	0.00
11	A₂	168	161	0.00
12	E	3114	2978	43.43
12	E	3114	2978	43.59
13	E	3065	2932	19.71
13	E	3065	2932	19.71
14	E	2960	2831	36.94
14	E	2960	2831	36.88
15	E	1502	1437	3.54
15	E	1502	1437	3.53
16	E	1479	1415	3.00
16	E	1479	1415	3.00
17	E	1408	1347	6.89
17	E	1408	1347	6.87
18	E	1308	1251	5.29
18	E	1308	1251	5.26
19	E	1017	973	1.98
19	E	1017	973	1.96
20	E	947	906	0.40
20	E	947	906	0.39
21	E	385	368	0.13
21	E	385	368	0.13
22	E	169	162	0.01
22	E	169	162	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.153
C2	0.000	1.478	-0.015
C3	1.280	-0.739	-0.015
C4	-1.280	-0.739	-0.015
H5	0.000	1.766	-1.078
H6	1.529	-0.883	-1.078
H7	-1.529	-0.883	-1.078
H8	-0.885	1.934	0.432
H9	0.885	1.934	0.432
H10	2.118	-0.201	0.432
H11	1.233	-1.734	0.432
H12	-1.233	-1.734	0.432
H13	-2.118	-0.201	0.432

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.4875	1.4875	1.4875	2.1523	2.1523	2.1523	2.1454	2.1454	2.1454	2.1454	2.1454	2.1454
C2	1.4875		2.5599	2.5599	1.1007	3.0066	3.0066	1.0917	1.0917	2.7391	3.4690	3.4690	2.7391
C3	1.4875	2.5599		2.5599	3.0066	1.1007	3.0066	3.4690	2.7391	1.0917	1.0917	2.7391	3.4690
C4	1.4875	2.5599	2.5599		3.0066	3.0066	1.1007	2.7391	3.4690	3.4690	2.7391	1.0917	1.0917
H5	2.1523	1.1007	3.0066	3.0066		3.0580	3.0580	1.7582	1.7582	3.2604	4.0054	4.0054	3.2604
H6	2.1523	3.0066	1.1007	3.0066	3.0580		3.0580	4.0054	3.2604	1.7582	1.7582	3.2604	4.0054
H7	2.1523	3.0066	3.0066	1.1007	3.0580	3.0580		3.2604	4.0054	4.0054	3.2604	1.7582	1.7582
H8	2.1454	1.0917	3.4690	2.7391	1.7582	4.0054	3.2604		1.7701	3.6844	4.2354	3.6844	2.4653
H9	2.1454	1.0917	2.7391	3.4690	1.7582	3.2604	4.0054	1.7701		2.4653	3.6844	4.2354	3.6844
H10	2.1454	2.7391	1.0917	3.4690	3.2604	1.7582	4.0054	3.6844	2.4653		1.7701	3.6844	4.2354
H11	2.1454	3.4690	1.0917	2.7391	4.0054	1.7582	3.2604	4.2354	3.6844	1.7701		2.4653	3.6844
H12	2.1454	3.4690	2.7391	1.0917	4.0054	3.2604	1.7582	3.6844	4.2354	3.6844	2.4653		1.7701
H13	2.1454	2.7391	3.4690	1.0917	3.2604	4.0054	1.7582	2.4653	3.6844	4.2354	3.6844	1.7701

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	111.648	C1	C2	H8	111.651
C1	C2	H9	111.651	C1	C3	H6	111.648
C1	C3	H10	111.651	C1	C3	H11	111.651
C1	C4	H7	111.648	C1	C4	H12	111.651
C1	C4	H13	111.651	C2	C1	C3	118.735
C2	C1	C4	118.735	C3	C1	C4	118.735
H5	C2	H8	106.641	H5	C2	H9	106.641
H6	C3	H10	106.641	H6	C3	H11	106.641
H7	C4	H12	106.641	H7	C4	H13	106.641
H8	C2	H9	108.333	H10	C3	H11	108.333
H12	C4	H13	108.333

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

using model chemistry: wB97X-D/aug-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
1	C	0.545
2	C	-0.994
3	C	-0.994
4	C	-0.994
5	H	0.254
6	H	0.254
7	H	0.254
8	H	0.279
9	H	0.279
10	H	0.279
11	H	0.279
12	H	0.279
13	H	0.279

	x	y	z
x	8.364	0.000	0.000
y	0.000	8.364	0.001
z	0.000	0.001	6.983

<r²>	97.914
(<r²>)^1/2	9.895

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

using model chemistry: wB97X-D/aug-cc-pVTZ

States and conformations

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