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	hartrees
Energy at 0K	-156.157057
Energy at 298.15K	-156.165731
HF Energy	-155.808196
Nuclear repulsion energy	124.408425

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3104	2963	44.45
2	A₁	3025	2887	34.48
3	A₁	1595	1522	19.33
4	A₁	1506	1437	1.06
5	A₁	1178	1125	0.55
6	A₁	737	703	0.65
7	A₁	264	252	4.57
8	A₂	3140	2997	0.00
9	A₂	1582	1510	0.00
10	A₂	1031	984	0.00
11	A₂	173	165	0.00
12	E	3145	3002	36.47
12	E	3145	3002	36.47
13	E	3102	2961	10.42
13	E	3102	2961	10.42
14	E	3021	2884	19.09
14	E	3021	2884	19.09
15	E	1600	1527	3.95
15	E	1600	1527	3.95
16	E	1578	1506	1.79
16	E	1578	1506	1.79
17	E	1481	1414	6.17
17	E	1481	1414	6.17
18	E	1319	1259	10.55
18	E	1319	1259	10.55
19	E	1041	993	1.23
19	E	1041	993	1.23
20	E	991	946	0.09
20	E	991	946	0.09
21	E	385	367	0.01
21	E	385	367	0.01
22	E	161	154	0.00
22	E	161	154	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.198
C2	0.000	1.498	-0.023
C3	1.298	-0.749	-0.023
C4	-1.298	-0.749	-0.023
H5	0.000	1.742	-1.099
H6	1.509	-0.871	-1.099
H7	-1.509	-0.871	-1.099
H8	-0.890	1.958	0.422
H9	0.890	1.958	0.422
H10	2.141	-0.208	0.422
H11	1.251	-1.750	0.422
H12	-1.251	-1.750	0.422
H13	-2.141	-0.208	0.422

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5147	1.5147	1.5147	2.1726	2.1726	2.1726	2.1627	2.1627	2.1627	2.1627	2.1627	2.1627
C2	1.5147		2.5953	2.5953	1.1032	3.0083	3.0083	1.0965	1.0965	2.7739	3.5093	3.5093	2.7739
C3	1.5147	2.5953		2.5953	3.0083	1.1032	3.0083	3.5093	2.7739	1.0965	1.0965	2.7739	3.5093
C4	1.5147	2.5953	2.5953		3.0083	3.0083	1.1032	2.7739	3.5093	3.5093	2.7739	1.0965	1.0965
H5	2.1726	1.1032	3.0083	3.0083		3.0180	3.0180	1.7757	1.7757	3.2715	4.0095	4.0095	3.2715
H6	2.1726	3.0083	1.1032	3.0083	3.0180		3.0180	4.0095	3.2715	1.7757	1.7757	3.2715	4.0095
H7	2.1726	3.0083	3.0083	1.1032	3.0180	3.0180		3.2715	4.0095	4.0095	3.2715	1.7757	1.7757
H8	2.1627	1.0965	3.5093	2.7739	1.7757	4.0095	3.2715		1.7805	3.7258	4.2819	3.7258	2.5015
H9	2.1627	1.0965	2.7739	3.5093	1.7757	3.2715	4.0095	1.7805		2.5015	3.7258	4.2819	3.7258
H10	2.1627	2.7739	1.0965	3.5093	3.2715	1.7757	4.0095	3.7258	2.5015		1.7805	3.7258	4.2819
H11	2.1627	3.5093	1.0965	2.7739	4.0095	1.7757	3.2715	4.2819	3.7258	1.7805		2.5015	3.7258
H12	2.1627	3.5093	2.7739	1.0965	4.0095	3.2715	1.7757	3.7258	4.2819	3.7258	2.5015		1.7805
H13	2.1627	2.7739	3.5093	1.0965	3.2715	4.0095	1.7757	2.5015	3.7258	4.2819	3.7258	1.7805

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	111.202	C1	C2	H8	110.817
C1	C2	H9	110.817	C1	C3	H6	111.202
C1	C3	H10	110.817	C1	C3	H11	110.817
C1	C4	H7	111.202	C1	C4	H12	110.817
C1	C4	H13	110.817	C2	C1	C3	117.894
C2	C1	C4	117.894	C3	C1	C4	117.894
H5	C2	H8	107.656	H5	C2	H9	107.656
H6	C3	H10	107.656	H6	C3	H11	107.656
H7	C4	H12	107.656	H7	C4	H13	107.656
H8	C2	H9	108.562	H10	C3	H11	108.562
H12	C4	H13	108.562

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

using model chemistry: MP2/3-21G

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	ESP
1	C	0.019	0.178
2	C	-0.563	-0.424
3	C	-0.563	-0.420
4	C	-0.563	-0.383
5	H	0.183	0.131
6	H	0.183	0.131
7	H	0.183	0.122
8	H	0.187	0.116
9	H	0.187	0.114
10	H	0.187	0.114
11	H	0.187	0.114
12	H	0.187	0.103
13	H	0.187	0.104

	x	y	z	Total
	0.000	0.000	0.319	0.319
CHELPG
AIM
ESP	0.004	0.003	0.373	0.373

<r²>	99.739
(<r²>)^1/2	9.987

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

using model chemistry: MP2/3-21G

States and conformations

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