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	hartrees
Energy at 0K	-157.787131
Energy at 298.15K	-157.795594
Nuclear repulsion energy	125.608492

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3069	2929	53.44
2	A₁	2970	2835	86.71
3	A₁	1512	1443	25.29
4	A₁	1442	1376	1.87
5	A₁	1104	1053	0.00
6	A₁	777	742	1.21
7	A₁	265	253	4.21
8	A₂	3112	2970	0.00
9	A₂	1489	1421	0.00
10	A₂	976	931	0.00
11	A₂	131	125	0.00
12	E	3116	2974	54.17
12	E	3116	2974	54.17
13	E	3067	2927	21.72
13	E	3067	2927	21.72
14	E	2960	2825	39.45
14	E	2960	2825	39.44
15	E	1516	1447	4.05
15	E	1516	1447	4.05
16	E	1490	1422	4.26
16	E	1490	1422	4.26
17	E	1417	1352	8.00
17	E	1417	1352	8.00
18	E	1315	1255	5.14
18	E	1315	1255	5.14
19	E	1022	975	2.65
19	E	1022	975	2.65
20	E	944	901	0.36
20	E	944	901	0.36
21	E	381	363	0.07
21	E	381	363	0.07
22	E	137	130	0.01
22	E	137	130	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.155
C2	0.000	1.479	-0.016
C3	1.281	-0.740	-0.016
C4	-1.281	-0.740	-0.016
H5	0.000	1.771	-1.079
H6	1.534	-0.886	-1.079
H7	-1.534	-0.886	-1.079
H8	-0.885	1.942	0.431
H9	0.885	1.942	0.431
H10	2.124	-0.205	0.431
H11	1.239	-1.737	0.431
H12	-1.239	-1.737	0.431
H13	-2.124	-0.205	0.431

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.4890	1.4890	1.4890	2.1592	2.1592	2.1592	2.1513	2.1513	2.1513	2.1513	2.1513	2.1513
C2	1.4890		2.5619	2.5619	1.1031	3.0127	3.0127	1.0936	1.0936	2.7468	3.4752	3.4752	2.7468
C3	1.4890	2.5619		2.5619	3.0127	1.1031	3.0127	3.4752	2.7468	1.0936	1.0936	2.7468	3.4752
C4	1.4890	2.5619	2.5619		3.0127	3.0127	1.1031	2.7468	3.4752	3.4752	2.7468	1.0936	1.0936
H5	2.1592	1.1031	3.0127	3.0127		3.0679	3.0679	1.7588	1.7588	3.2706	4.0155	4.0155	3.2706
H6	2.1592	3.0127	1.1031	3.0127	3.0679		3.0679	4.0155	3.2706	1.7588	1.7588	3.2706	4.0155
H7	2.1592	3.0127	3.0127	1.1031	3.0679	3.0679		3.2706	4.0155	4.0155	3.2706	1.7588	1.7588
H8	2.1513	1.0936	3.4752	2.7468	1.7588	4.0155	3.2706		1.7691	3.6954	4.2474	3.6954	2.4783
H9	2.1513	1.0936	2.7468	3.4752	1.7588	3.2706	4.0155	1.7691		2.4783	3.6954	4.2474	3.6954
H10	2.1513	2.7468	1.0936	3.4752	3.2706	1.7588	4.0155	3.6954	2.4783		1.7691	3.6954	4.2474
H11	2.1513	3.4752	1.0936	2.7468	4.0155	1.7588	3.2706	4.2474	3.6954	1.7691		2.4783	3.6954
H12	2.1513	3.4752	2.7468	1.0936	4.0155	3.2706	1.7588	3.6954	4.2474	3.6954	2.4783		1.7691
H13	2.1513	2.7468	3.4752	1.0936	3.2706	4.0155	1.7588	2.4783	3.6954	4.2474	3.6954	1.7691

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	111.960	C1	C2	H8	111.905
C1	C2	H9	111.905	C1	C3	H6	111.960
C1	C3	H10	111.905	C1	C3	H11	111.905
C1	C4	H7	111.960	C1	C4	H12	111.905
C1	C4	H13	111.905	C2	C1	C3	118.697
C2	C1	C4	118.697	C3	C1	C4	118.697
H5	C2	H8	106.384	H5	C2	H9	106.384
H6	C3	H10	106.384	H6	C3	H11	106.384
H7	C4	H12	106.384	H7	C4	H13	106.384
H8	C2	H9	107.960	H10	C3	H11	107.960
H12	C4	H13	107.960

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

using model chemistry: mPW1PW91/6-311G*

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	0.028
2	C	-0.675
3	C	-0.675
4	C	-0.675
5	H	0.217
6	H	0.217
7	H	0.217
8	H	0.224
9	H	0.224
10	H	0.224
11	H	0.224
12	H	0.224
13	H	0.224

<r²>	98.138
(<r²>)^1/2	9.906

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

using model chemistry: mPW1PW91/6-311G*

States and conformations

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