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	hartrees
Energy at 0K	-157.683194
Energy at 298.15K	-157.691503
HF Energy	-157.683194
Nuclear repulsion energy	124.132040

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2966	2942	43.54
2	A₁	2855	2832	99.86
3	A₁	1478	1466	12.42
4	A₁	1419	1407	0.81
5	A₁	1079	1070	0.27
6	A₁	738	732	0.59
7	A₁	251	249	2.98
8	A₂	3005	2980	0.00
9	A₂	1464	1452	0.00
10	A₂	959	952	0.00
11	A₂	136	135	0.00
12	E	3010	2986	57.55
12	E	3010	2986	57.55
13	E	2962	2938	26.63
13	E	2962	2938	26.62
14	E	2844	2821	39.33
14	E	2844	2821	39.33
15	E	1486	1474	1.95
15	E	1486	1474	1.95
16	E	1461	1450	1.98
16	E	1461	1450	1.98
17	E	1388	1377	0.23
17	E	1388	1377	0.23
18	E	1268	1257	7.55
18	E	1268	1257	7.56
19	E	989	981	2.24
19	E	989	981	2.24
20	E	927	919	0.83
20	E	927	919	0.83
21	E	374	371	0.09
21	E	374	371	0.09
22	E	123	122	0.00
22	E	123	122	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.140
C2	0.000	1.499	-0.014
C3	1.298	-0.749	-0.014
C4	-1.298	-0.749	-0.014
H5	0.000	1.816	-1.083
H6	1.572	-0.908	-1.083
H7	-1.572	-0.908	-1.083
H8	-0.895	1.960	0.443
H9	0.895	1.960	0.443
H10	2.145	-0.205	0.443
H11	1.250	-1.755	0.443
H12	-1.250	-1.755	0.443
H13	-2.145	-0.205	0.443

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5067	1.5067	1.5067	2.1890	2.1890	2.1890	2.1757	2.1757	2.1757	2.1757	2.1757	2.1757
C2	1.5067		2.5961	2.5961	1.1155	3.0673	3.0673	1.1052	1.1052	2.7771	3.5153	3.5153	2.7771
C3	1.5067	2.5961		2.5961	3.0673	1.1155	3.0673	3.5153	2.7771	1.1052	1.1052	2.7771	3.5153
C4	1.5067	2.5961	2.5961		3.0673	3.0673	1.1155	2.7771	3.5153	3.5153	2.7771	1.1052	1.1052
H5	2.1890	1.1155	3.0673	3.0673		3.1448	3.1448	1.7750	1.7750	3.3186	4.0792	4.0792	3.3186
H6	2.1890	3.0673	1.1155	3.0673	3.1448		3.1448	4.0792	3.3186	1.7750	1.7750	3.3186	4.0792
H7	2.1890	3.0673	3.0673	1.1155	3.1448	3.1448		3.3186	4.0792	4.0792	3.3186	1.7750	1.7750
H8	2.1757	1.1052	3.5153	2.7771	1.7750	4.0792	3.3186		1.7892	3.7317	4.2894	3.7317	2.5002
H9	2.1757	1.1052	2.7771	3.5153	1.7750	3.3186	4.0792	1.7892		2.5002	3.7317	4.2894	3.7317
H10	2.1757	2.7771	1.1052	3.5153	3.3186	1.7750	4.0792	3.7317	2.5002		1.7892	3.7317	4.2894
H11	2.1757	3.5153	1.1052	2.7771	4.0792	1.7750	3.3186	4.2894	3.7317	1.7892		2.5002	3.7317
H12	2.1757	3.5153	2.7771	1.1052	4.0792	3.3186	1.7750	3.7317	4.2894	3.7317	2.5002		1.7892
H13	2.1757	2.7771	3.5153	1.1052	3.3186	4.0792	1.7750	2.5002	3.7317	4.2894	3.7317	1.7892

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	112.335	C1	C2	H8	111.904
C1	C2	H9	111.904	C1	C3	H6	112.335
C1	C3	H10	111.904	C1	C3	H11	111.904
C1	C4	H7	112.335	C1	C4	H12	111.904
C1	C4	H13	111.904	C2	C1	C3	118.979
C2	C1	C4	118.979	C3	C1	C4	118.979
H5	C2	H8	106.122	H5	C2	H9	106.122
H6	C3	H10	106.122	H6	C3	H11	106.122
H7	C4	H12	106.122	H7	C4	H13	106.122
H8	C2	H9	108.084	H10	C3	H11	108.084
H12	C4	H13	108.084

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

using model chemistry: BLYP/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	0.175
2	C	-0.451
3	C	-0.451
4	C	-0.451
5	H	0.130
6	H	0.130
7	H	0.130
8	H	0.132
9	H	0.132
10	H	0.132
11	H	0.132
12	H	0.132
13	H	0.132

<r²>	100.084
(<r²>)^1/2	10.004

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

using model chemistry: BLYP/6-31G*

States and conformations

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