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	hartrees
Energy at 0K	-157.683302
Energy at 298.15K	-157.691572
Nuclear repulsion energy	124.009902

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2952	2957	39.95
2	A₁	2832	2837	102.32
3	A₁	1418	1420	12.01
4	A₁	1364	1366	2.74
5	A₁	1047	1048	0.02
6	A₁	741	742	1.16
7	A₁	254	254	2.21
8	A₂	2997	3002	0.00
9	A₂	1396	1398	0.00
10	A₂	933	935	0.00
11	A₂	124	124	0.00
12	E	3002	3006	50.80
12	E	3002	3006	50.81
13	E	2950	2954	25.27
13	E	2950	2954	25.26
14	E	2821	2825	42.83
14	E	2821	2825	42.84
15	E	1422	1425	1.19
15	E	1422	1425	1.19
16	E	1399	1401	2.66
16	E	1399	1401	2.66
17	E	1336	1338	0.28
17	E	1336	1338	0.28
18	E	1250	1252	7.51
18	E	1250	1252	7.52
19	E	974	976	1.89
19	E	974	976	1.89
20	E	896	898	0.86
20	E	896	898	0.86
21	E	373	374	0.14
21	E	373	374	0.14
22	E	121	121	0.00
22	E	121	121	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.145
C2	0.000	1.496	-0.013
C3	1.296	-0.748	-0.013
C4	-1.296	-0.748	-0.013
H5	0.000	1.808	-1.092
H6	1.565	-0.904	-1.092
H7	-1.565	-0.904	-1.092
H8	-0.900	1.963	0.441
H9	0.900	1.963	0.441
H10	2.150	-0.202	0.441
H11	1.250	-1.761	0.441
H12	-1.250	-1.761	0.441
H13	-2.150	-0.202	0.441

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5046	1.5046	1.5046	2.1902	2.1901	2.1901	2.1796	2.1796	2.1796	2.1796	2.1796	2.1796
C2	1.5046		2.5917	2.5917	1.1229	3.0619	3.0619	1.1109	1.1109	2.7770	3.5182	3.5182	2.7770
C3	1.5046	2.5917		2.5917	3.0619	1.1229	3.0619	3.5182	2.7770	1.1109	1.1109	2.7770	3.5182
C4	1.5046	2.5917	2.5917		3.0619	3.0619	1.1229	2.7770	3.5182	3.5182	2.7770	1.1109	1.1109
H5	2.1902	1.1229	3.0619	3.0619		3.1309	3.1309	1.7846	1.7846	3.3181	4.0800	4.0800	3.3181
H6	2.1901	3.0619	1.1229	3.0619	3.1309		3.1309	4.0800	3.3181	1.7846	1.7846	3.3181	4.0800
H7	2.1901	3.0619	3.0619	1.1229	3.1309	3.1309		3.3181	4.0800	4.0800	3.3181	1.7846	1.7846
H8	2.1796	1.1109	3.5182	2.7770	1.7846	4.0800	3.3181		1.8003	3.7400	4.2997	3.7400	2.4994
H9	2.1796	1.1109	2.7770	3.5182	1.7846	3.3181	4.0800	1.8003		2.4994	3.7400	4.2997	3.7400
H10	2.1796	2.7770	1.1109	3.5182	3.3181	1.7846	4.0800	3.7400	2.4994		1.8003	3.7400	4.2997
H11	2.1796	3.5182	1.1109	2.7770	4.0800	1.7846	3.3181	4.2997	3.7400	1.8003		2.4994	3.7400
H12	2.1796	3.5182	2.7770	1.1109	4.0800	3.3181	1.7846	3.7400	4.2997	3.7400	2.4994		1.8003
H13	2.1796	2.7770	3.5182	1.1109	3.3181	4.0800	1.7846	2.4994	3.7400	4.2997	3.7400	1.8003

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	112.116	C1	C2	H8	112.003
C1	C2	H9	112.003	C1	C3	H6	112.116
C1	C3	H10	112.003	C1	C3	H11	112.003
C1	C4	H7	112.116	C1	C4	H12	112.003
C1	C4	H13	112.003	C2	C1	C3	118.915
C2	C1	C4	118.915	C3	C1	C4	118.915
H5	C2	H8	106.047	H5	C2	H9	106.047
H6	C3	H10	106.047	H6	C3	H11	106.047
H7	C4	H12	106.047	H7	C4	H13	106.047
H8	C2	H9	108.246	H10	C3	H11	108.246
H12	C4	H13	108.246

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

using model chemistry: BLYP/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	-0.233
2	C	0.060
3	C	0.060
4	C	0.060
5	H	0.009
6	H	0.009
7	H	0.009
8	H	0.004
9	H	0.004
10	H	0.004
11	H	0.004
12	H	0.004
13	H	0.004

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: BLYP/cc-pVDZ

States and conformations

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