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	hartrees
Energy at 0K	-157.748315
Energy at 298.15K	-157.756700
Nuclear repulsion energy	125.029998

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3059	2952	43.87
2	A₁	2956	2852	62.30
3	A₁	1456	1405	18.14
4	A₁	1397	1348	2.69
5	A₁	1074	1036	0.15
6	A₁	775	748	1.05
7	A₁	262	253	3.47
8	A₂	3110	3001	0.00
9	A₂	1434	1384	0.00
10	A₂	952	919	0.00
11	A₂	125	121	0.00
12	E	3113	3004	39.12
12	E	3113	3004	39.12
13	E	3058	2951	16.81
13	E	3058	2951	16.81
14	E	2946	2843	41.44
14	E	2946	2843	41.44
15	E	1463	1412	1.60
15	E	1463	1412	1.60
16	E	1437	1387	4.30
16	E	1437	1387	4.30
17	E	1376	1328	4.45
17	E	1376	1328	4.45
18	E	1296	1251	5.84
18	E	1296	1251	5.85
19	E	1004	969	2.67
19	E	1004	969	2.67
20	E	918	886	0.42
20	E	918	886	0.42
21	E	379	365	0.08
21	E	379	365	0.08
22	E	128	124	0.00
22	E	128	124	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.147
C2	0.000	1.484	-0.014
C3	1.285	-0.742	-0.014
C4	-1.285	-0.742	-0.014
H5	0.000	1.786	-1.085
H6	1.547	-0.893	-1.085
H7	-1.547	-0.893	-1.085
H8	-0.893	1.947	0.438
H9	0.893	1.947	0.438
H10	2.132	-0.200	0.438
H11	1.239	-1.747	0.438
H12	-1.239	-1.747	0.438
H13	-2.132	-0.200	0.438

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.4929	1.4929	1.4929	2.1702	2.1702	2.1702	2.1612	2.1612	2.1612	2.1612	2.1612	2.1612
C2	1.4929		2.5705	2.5705	1.1126	3.0316	3.0316	1.1027	1.1027	2.7545	3.4896	3.4896	2.7545
C3	1.4929	2.5705		2.5705	3.0316	1.1126	3.0316	3.4896	2.7545	1.1027	1.1027	2.7545	3.4896
C4	1.4929	2.5705	2.5705		3.0316	3.0316	1.1126	2.7545	3.4896	3.4896	2.7545	1.1027	1.1027
H5	2.1702	1.1126	3.0316	3.0316		3.0938	3.0938	1.7729	1.7729	3.2881	4.0419	4.0419	3.2881
H6	2.1702	3.0316	1.1126	3.0316	3.0938		3.0938	4.0419	3.2881	1.7729	1.7729	3.2881	4.0419
H7	2.1702	3.0316	3.0316	1.1126	3.0938	3.0938		3.2881	4.0419	4.0419	3.2881	1.7729	1.7729
H8	2.1612	1.1027	3.4896	2.7545	1.7729	4.0419	3.2881		1.7858	3.7093	4.2644	3.7093	2.4785
H9	2.1612	1.1027	2.7545	3.4896	1.7729	3.2881	4.0419	1.7858		2.4785	3.7093	4.2644	3.7093
H10	2.1612	2.7545	1.1027	3.4896	3.2881	1.7729	4.0419	3.7093	2.4785		1.7858	3.7093	4.2644
H11	2.1612	3.4896	1.1027	2.7545	4.0419	1.7729	3.2881	4.2644	3.7093	1.7858		2.4786	3.7093
H12	2.1612	3.4896	2.7545	1.1027	4.0419	3.2881	1.7729	3.7093	4.2644	3.7093	2.4786		1.7858
H13	2.1612	2.7545	3.4896	1.1027	3.2881	4.0419	1.7729	2.4785	3.7093	4.2644	3.7093	1.7858

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	111.978	C1	C2	H8	111.866
C1	C2	H9	111.866	C1	C3	H6	111.978
C1	C3	H10	111.866	C1	C3	H11	111.866
C1	C4	H7	111.978	C1	C4	H12	111.866
C1	C4	H13	111.866	C2	C1	C3	118.842
C2	C1	C4	118.842	C3	C1	C4	118.842
H5	C2	H8	106.323	H5	C2	H9	106.323
H6	C3	H10	106.323	H6	C3	H11	106.323
H7	C4	H12	106.323	H7	C4	H13	106.323
H8	C2	H9	108.146	H10	C3	H11	108.146
H12	C4	H13	108.146

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

using model chemistry: B3PW91/cc-pVDZ

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	-0.303
2	C	-0.026
3	C	-0.026
4	C	-0.026
5	H	0.045
6	H	0.045
7	H	0.045
8	H	0.041
9	H	0.041
10	H	0.041
11	H	0.041
12	H	0.041
13	H	0.041

<r²>	98.651
(<r²>)^1/2	9.932

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

using model chemistry: B3PW91/cc-pVDZ

States and conformations

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