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	hartrees
Energy at 0K	-156.735763
Energy at 298.15K	-156.744524
HF Energy	-156.735763
Nuclear repulsion energy	125.625738

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3184	2886	57.20
2	A₁	3097	2808	94.85
3	A₁	1613	1462	17.19
4	A₁	1546	1401	2.24
5	A₁	1196	1084	1.19
6	A₁	793	719	1.35
7	A₁	301	273	2.66
8	A₂	3210	2910	0.00
9	A₂	1588	1439	0.00
10	A₂	1043	945	0.00
11	A₂	142	129	0.00
12	E	3218	2917	69.31
12	E	3218	2917	69.31
13	E	3177	2879	23.09
13	E	3177	2879	23.09
14	E	3089	2800	29.50
14	E	3089	2800	29.50
15	E	1608	1458	3.33
15	E	1608	1458	3.33
16	E	1593	1444	2.00
16	E	1593	1444	2.00
17	E	1523	1380	3.61
17	E	1523	1380	3.61
18	E	1377	1248	5.15
18	E	1377	1248	5.15
19	E	1077	976	1.46
19	E	1077	976	1.46
20	E	1011	916	0.05
20	E	1011	916	0.05
21	E	397	359	0.12
21	E	397	359	0.12
22	E	164	149	0.02
22	E	164	149	0.02

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.174
C2	0.000	1.484	-0.019
C3	1.285	-0.742	-0.019
C4	-1.285	-0.742	-0.019
H5	0.000	1.755	-1.077
H6	1.520	-0.878	-1.077
H7	-1.520	-0.878	-1.077
H8	-0.877	1.942	0.422
H9	0.877	1.942	0.422
H10	2.120	-0.212	0.422
H11	1.243	-1.731	0.422
H12	-1.243	-1.731	0.422
H13	-2.120	-0.212	0.422

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.4961	1.4961	1.4961	2.1555	2.1555	2.1555	2.1454	2.1454	2.1454	2.1454	2.1454	2.1454
C2	1.4961		2.5697	2.5697	1.0923	3.0009	3.0009	1.0836	1.0836	2.7504	3.4745	3.4745	2.7504
C3	1.4961	2.5697		2.5697	3.0009	1.0923	3.0009	3.4745	2.7504	1.0836	1.0836	2.7504	3.4745
C4	1.4961	2.5697	2.5697		3.0009	3.0009	1.0923	2.7504	3.4745	3.4745	2.7504	1.0836	1.0836
H5	2.1555	1.0923	3.0009	3.0009		3.0402	3.0402	1.7469	1.7469	3.2577	3.9931	3.9931	3.2577
H6	2.1555	3.0009	1.0923	3.0009	3.0402		3.0402	3.9931	3.2577	1.7469	1.7469	3.2577	3.9931
H7	2.1555	3.0009	3.0009	1.0923	3.0402	3.0402		3.2577	3.9931	3.9931	3.2577	1.7469	1.7469
H8	2.1454	1.0836	3.4745	2.7504	1.7469	3.9931	3.2577		1.7541	3.6910	4.2410	3.6910	2.4869
H9	2.1454	1.0836	2.7504	3.4745	1.7469	3.2577	3.9931	1.7541		2.4869	3.6910	4.2410	3.6910
H10	2.1454	2.7504	1.0836	3.4745	3.2577	1.7469	3.9931	3.6910	2.4869		1.7541	3.6910	4.2410
H11	2.1454	3.4745	1.0836	2.7504	3.9931	1.7469	3.2577	4.2410	3.6910	1.7541		2.4869	3.6910
H12	2.1454	3.4745	2.7504	1.0836	3.9931	3.2577	1.7469	3.6910	4.2410	3.6910	2.4869		1.7541
H13	2.1454	2.7504	3.4745	1.0836	3.2577	3.9931	1.7469	2.4869	3.6910	4.2410	3.6910	1.7541

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	111.821	C1	C2	H8	111.535
C1	C2	H9	111.535	C1	C3	H6	111.821
C1	C3	H10	111.535	C1	C3	H11	111.535
C1	C4	H7	111.821	C1	C4	H12	111.535
C1	C4	H13	111.535	C2	C1	C3	118.358
C2	C1	C4	118.358	C3	C1	C4	118.359
H5	C2	H8	106.807	H5	C2	H9	106.807
H6	C3	H10	106.807	H6	C3	H11	106.807
H7	C4	H12	106.807	H7	C4	H13	106.807
H8	C2	H9	108.070	H10	C3	H11	108.070
H12	C4	H13	108.070

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

using model chemistry: HF/Def2TZVPP

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	0.001
2	C	-0.164
3	C	-0.164
4	C	-0.164
5	H	0.047
6	H	0.047
7	H	0.047
8	H	0.058
9	H	0.058
10	H	0.058
11	H	0.058
12	H	0.058
13	H	0.058

<r²>	98.213
(<r²>)^1/2	9.910

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

using model chemistry: HF/Def2TZVPP

States and conformations

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