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	hartrees
Energy at 0K	-157.762220
Energy at 298.15K	-157.770673
Nuclear repulsion energy	124.662901

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3051	2936	54.79
2	A₁	2949	2837	85.03
3	A₁	1532	1474	20.30
4	A₁	1473	1417	0.93
5	A₁	1129	1086	0.94
6	A₁	761	732	0.53
7	A₁	257	248	4.41
8	A₂	3095	2977	0.00
9	A₂	1518	1460	0.00
10	A₂	1004	966	0.00
11	A₂	137	132	0.00
12	E	3101	2983	55.90
12	E	3101	2983	55.89
13	E	3048	2932	22.72
13	E	3048	2932	22.73
14	E	2939	2827	39.97
14	E	2939	2827	39.97
15	E	1539	1481	3.70
15	E	1539	1481	3.70
16	E	1516	1458	3.35
16	E	1516	1458	3.35
17	E	1448	1393	4.05
17	E	1448	1393	4.05
18	E	1324	1274	9.76
18	E	1324	1274	9.77
19	E	1029	990	2.84
19	E	1029	990	2.84
20	E	974	937	0.22
20	E	974	937	0.22
21	E	388	373	0.04
21	E	388	373	0.04
22	E	124	119	0.00
22	E	124	119	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.136
C2	0.000	1.494	-0.014
C3	1.294	-0.747	-0.014
C4	-1.294	-0.747	-0.014
H5	0.000	1.808	-1.076
H6	1.566	-0.904	-1.076
H7	-1.566	-0.904	-1.076
H8	-0.889	1.947	0.444
H9	0.889	1.947	0.444
H10	2.131	-0.204	0.444
H11	1.242	-1.743	0.444
H12	-1.242	-1.743	0.444
H13	-2.131	-0.204	0.444

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5019	1.5019	1.5019	2.1769	2.1769	2.1769	2.1624	2.1624	2.1624	2.1624	2.1624	2.1624
C2	1.5019		2.5883	2.5883	1.1074	3.0551	3.0551	1.0977	1.0977	2.7627	3.4977	3.4977	2.7627
C3	1.5019	2.5883		2.5883	3.0551	1.1074	3.0551	3.4977	2.7627	1.0977	1.0977	2.7627	3.4977
C4	1.5019	2.5883	2.5883		3.0551	3.0551	1.1074	2.7627	3.4977	3.4977	2.7627	1.0977	1.0977
H5	2.1769	1.1074	3.0551	3.0551		3.1322	3.1322	1.7664	1.7664	3.3013	4.0580	4.0580	3.3013
H6	2.1769	3.0551	1.1074	3.0551	3.1322		3.1322	4.0580	3.3013	1.7664	1.7664	3.3013	4.0580
H7	2.1769	3.0551	3.0551	1.1074	3.1322	3.1322		3.3013	4.0580	4.0580	3.3013	1.7664	1.7664
H8	2.1624	1.0977	3.4977	2.7627	1.7664	4.0580	3.3013		1.7778	3.7071	4.2612	3.7071	2.4834
H9	2.1624	1.0977	2.7627	3.4977	1.7664	3.3013	4.0580	1.7778		2.4834	3.7071	4.2612	3.7071
H10	2.1624	2.7627	1.0977	3.4977	3.3013	1.7664	4.0580	3.7071	2.4834		1.7778	3.7071	4.2612
H11	2.1624	3.4977	1.0977	2.7627	4.0580	1.7664	3.3013	4.2612	3.7071	1.7778		2.4834	3.7071
H12	2.1624	3.4977	2.7627	1.0977	4.0580	3.3013	1.7664	3.7071	4.2612	3.7071	2.4834		1.7778
H13	2.1624	2.7627	3.4977	1.0977	3.3013	4.0580	1.7664	2.4834	3.7071	4.2612	3.7071	1.7778

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	112.197	C1	C2	H8	111.632
C1	C2	H9	111.632	C1	C3	H6	112.197
C1	C3	H10	111.632	C1	C3	H11	111.632
C1	C4	H7	112.197	C1	C4	H12	111.632
C1	C4	H13	111.632	C2	C1	C3	119.017
C2	C1	C4	119.017	C3	C1	C4	119.017
H5	C2	H8	106.459	H5	C2	H9	106.459
H6	C3	H10	106.459	H6	C3	H11	106.459
H7	C4	H12	106.459	H7	C4	H13	106.459
H8	C2	H9	108.153	H10	C3	H11	108.153
H12	C4	H13	108.153

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

using model chemistry: B3LYP/6-31G

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	0.139
2	C	-0.453
3	C	-0.453
4	C	-0.453
5	H	0.135
6	H	0.135
7	H	0.135
8	H	0.136
9	H	0.136
10	H	0.136
11	H	0.136
12	H	0.136
13	H	0.136

<r²>	99.386
(<r²>)^1/2	9.969

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

using model chemistry: B3LYP/6-31G

States and conformations

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