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	hartrees
Energy at 0K	-27.963679
Energy at 298.15K	-27.972042
Nuclear repulsion energy	71.445054

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3058	2953	74.47
2	A₁	2968	2866	92.23
3	A₁	1490	1439	22.15
4	A₁	1420	1372	1.21
5	A₁	1082	1045	0.84
6	A₁	756	730	0.91
7	A₁	258	250	7.76
8	A₂	3092	2986	0.00
9	A₂	1470	1419	0.00
10	A₂	949	916	0.00
11	A₂	133	129	0.00
12	E	3098	2992	70.61
12	E	3098	2992	70.65
13	E	3052	2947	25.72
13	E	3052	2947	25.71
14	E	2959	2858	34.96
14	E	2959	2858	34.97
15	E	1493	1442	2.74
15	E	1493	1442	2.74
16	E	1472	1421	3.97
16	E	1472	1421	3.98
17	E	1401	1353	6.56
17	E	1401	1353	6.56
18	E	1281	1237	10.34
18	E	1281	1237	10.34
19	E	998	964	2.75
19	E	998	964	2.75
20	E	918	887	0.03
20	E	918	887	0.03
21	E	360	348	0.01
21	E	360	348	0.01
22	E	144	139	0.01
22	E	144	139	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.203
C2	0.000	1.505	-0.011
C3	1.304	-0.753	-0.011
C4	-1.304	-0.753	-0.011
H5	0.000	1.767	-1.093
H6	1.530	-0.883	-1.093
H7	-1.530	-0.883	-1.093
H8	-0.895	1.978	0.432
H9	0.895	1.978	0.432
H10	2.161	-0.214	0.432
H11	1.266	-1.765	0.432
H12	-1.266	-1.765	0.432
H13	-2.161	-0.214	0.432

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5203	1.5203	1.5203	2.1913	2.1913	2.1913	2.1837	2.1837	2.1837	2.1837	2.1837	2.1837
C2	1.5203		2.6071	2.6071	1.1137	3.0361	3.0361	1.1053	1.1053	2.7967	3.5341	3.5341	2.7967
C3	1.5203	2.6071		2.6071	3.0361	1.1137	3.0361	3.5341	2.7967	1.1053	1.1053	2.7967	3.5341
C4	1.5203	2.6071	2.6071		3.0361	3.0361	1.1137	2.7967	3.5341	3.5341	2.7967	1.1053	1.1053
H5	2.1913	1.1137	3.0361	3.0361		3.0599	3.0599	1.7813	1.7813	3.3044	4.0495	4.0495	3.3044
H6	2.1913	3.0361	1.1137	3.0361	3.0599		3.0599	4.0495	3.3044	1.7813	1.7813	3.3044	4.0495
H7	2.1913	3.0361	3.0361	1.1137	3.0599	3.0599		3.3044	4.0495	4.0495	3.3044	1.7813	1.7813
H8	2.1837	1.1053	3.5341	2.7967	1.7813	4.0495	3.3044		1.7908	3.7615	4.3223	3.7615	2.5314
H9	2.1837	1.1053	2.7967	3.5341	1.7813	3.3044	4.0495	1.7908		2.5314	3.7615	4.3223	3.7615
H10	2.1837	2.7967	1.1053	3.5341	3.3044	1.7813	4.0495	3.7615	2.5314		1.7908	3.7615	4.3223
H11	2.1837	3.5341	1.1053	2.7967	4.0495	1.7813	3.3044	4.3223	3.7615	1.7908		2.5314	3.7615
H12	2.1837	3.5341	2.7967	1.1053	4.0495	3.3044	1.7813	3.7615	4.3223	3.7615	2.5314		1.7908
H13	2.1837	2.7967	3.5341	1.1053	3.3044	4.0495	1.7813	2.5314	3.7615	4.3223	3.7615	1.7908

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	111.660	C1	C2	H8	111.569
C1	C2	H9	111.569	C1	C3	H6	111.660
C1	C3	H10	111.569	C1	C3	H11	111.569
C1	C4	H7	111.660	C1	C4	H12	111.569
C1	C4	H13	111.569	C2	C1	C3	118.056
C2	C1	C4	118.056	C3	C1	C4	118.056
H5	C2	H8	106.786	H5	C2	H9	106.786
H6	C3	H10	106.786	H6	C3	H11	106.786
H7	C4	H12	106.786	H7	C4	H13	106.786
H8	C2	H9	108.209	H10	C3	H11	108.209
H12	C4	H13	108.209

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

using model chemistry: B3LYP/CEP-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	0.031
2	C	-0.458
3	C	-0.458
4	C	-0.458
5	H	0.133
6	H	0.133
7	H	0.133
8	H	0.158
9	H	0.158
10	H	0.158
11	H	0.158
12	H	0.158
13	H	0.158

<r²>	86.644
(<r²>)^1/2	9.308

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

using model chemistry: B3LYP/CEP-31G*

States and conformations

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