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	hartrees
Energy at 0K	-157.742159
Energy at 298.15K	-157.750566
Nuclear repulsion energy	125.154446

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3067	2935	48.49
2	A₁	2972	2843	65.99
3	A₁	1513	1448	18.29
4	A₁	1449	1387	1.14
5	A₁	1105	1057	0.40
6	A₁	773	739	0.64
7	A₁	259	247	4.05
8	A₂	3112	2978	0.00
9	A₂	1496	1431	0.00
10	A₂	977	935	0.00
11	A₂	133	127	0.00
12	E	3117	2982	47.06
12	E	3117	2982	47.05
13	E	3066	2933	18.78
13	E	3066	2933	18.78
14	E	2962	2834	37.44
14	E	2962	2834	37.44
15	E	1521	1455	2.79
15	E	1521	1455	2.79
16	E	1495	1430	3.25
16	E	1495	1430	3.25
17	E	1423	1361	4.03
17	E	1423	1361	4.03
18	E	1315	1258	6.54
18	E	1315	1258	6.53
19	E	1020	976	2.80
19	E	1020	976	2.80
20	E	947	906	0.44
20	E	947	906	0.44
21	E	379	363	0.05
21	E	379	363	0.05
22	E	130	124	0.00
22	E	130	124	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.145
C2	0.000	1.485	-0.015
C3	1.286	-0.743	-0.015
C4	-1.286	-0.743	-0.015
H5	0.000	1.790	-1.078
H6	1.551	-0.895	-1.078
H7	-1.551	-0.895	-1.078
H8	-0.888	1.943	0.439
H9	0.888	1.943	0.439
H10	2.127	-0.202	0.439
H11	1.239	-1.741	0.439
H12	-1.239	-1.741	0.439
H13	-2.127	-0.202	0.439

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.4941	1.4941	1.4941	2.1685	2.1685	2.1685	2.1566	2.1566	2.1566	2.1566	2.1566	2.1566
C2	1.4941		2.5729	2.5729	1.1063	3.0336	3.0336	1.0974	1.0974	2.7529	3.4856	3.4856	2.7529
C3	1.4941	2.5729		2.5729	3.0336	1.1063	3.0336	3.4856	2.7529	1.0974	1.0974	2.7529	3.4856
C4	1.4941	2.5729	2.5729		3.0336	3.0336	1.1063	2.7529	3.4856	3.4856	2.7529	1.0974	1.0974
H5	2.1685	1.1063	3.0336	3.0336		3.1011	3.1011	1.7646	1.7646	3.2858	4.0380	4.0380	3.2858
H6	2.1685	3.0336	1.1063	3.0336	3.1011		3.1011	4.0380	3.2858	1.7646	1.7646	3.2858	4.0380
H7	2.1685	3.0336	3.0336	1.1063	3.1011	3.1011		3.2858	4.0380	4.0380	3.2858	1.7646	1.7646
H8	2.1566	1.0974	3.4856	2.7529	1.7646	4.0380	3.2858		1.7766	3.7006	4.2539	3.7006	2.4773
H9	2.1566	1.0974	2.7529	3.4856	1.7646	3.2858	4.0380	1.7766		2.4773	3.7006	4.2539	3.7006
H10	2.1566	2.7529	1.0974	3.4856	3.2858	1.7646	4.0380	3.7006	2.4773		1.7766	3.7006	4.2539
H11	2.1566	3.4856	1.0974	2.7529	4.0380	1.7646	3.2858	4.2539	3.7006	1.7766		2.4773	3.7006
H12	2.1566	3.4856	2.7529	1.0974	4.0380	3.2858	1.7646	3.7006	4.2539	3.7006	2.4773		1.7766
H13	2.1566	2.7529	3.4856	1.0974	3.2858	4.0380	1.7646	2.4773	3.7006	4.2539	3.7006	1.7766

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	112.148	C1	C2	H8	111.738
C1	C2	H9	111.738	C1	C3	H6	112.148
C1	C3	H10	111.738	C1	C3	H11	111.738
C1	C4	H7	112.148	C1	C4	H12	111.738
C1	C4	H13	111.738	C2	C1	C3	118.868
C2	C1	C4	118.868	C3	C1	C4	118.868
H5	C2	H8	106.404	H5	C2	H9	106.404
H6	C3	H10	106.404	H6	C3	H11	106.404
H7	C4	H12	106.404	H7	C4	H13	106.404
H8	C2	H9	108.082	H10	C3	H11	108.082
H12	C4	H13	108.082

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

using model chemistry: B3PW91/6-31G*

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	ESP
1	C	0.126	0.294
2	C	-0.548	-0.522
3	C	-0.548	-0.443
4	C	-0.548	-0.443
5	H	0.167	0.143
6	H	0.167	0.128
7	H	0.167	0.128
8	H	0.169	0.134
9	H	0.169	0.134
10	H	0.169	0.113
11	H	0.169	0.111
12	H	0.169	0.111
13	H	0.169	0.113

	x	y	z	Total
	0.000	0.000	-0.215	0.215
CHELPG
AIM
ESP	-0.000	-0.251	0.000	0.251

<r²>	98.429
(<r²>)^1/2	9.921

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

using model chemistry: B3PW91/6-31G*

States and conformations

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