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	hartrees
Energy at 0K	-157.703822
Energy at 298.15K	-157.712181
Nuclear repulsion energy	124.198786

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2963	2947	39.04
2	A₁	2843	2828	118.16
3	A₁	1455	1447	20.88
4	A₁	1391	1383	1.90
5	A₁	1067	1062	0.12
6	A₁	735	731	1.76
7	A₁	262	261	3.18
8	A₂	3005	2989	0.00
9	A₂	1432	1425	0.00
10	A₂	945	940	0.00
11	A₂	137	136	0.00
12	E	3009	2993	54.96
12	E	3009	2993	54.96
13	E	2960	2944	30.62
13	E	2960	2944	30.60
14	E	2832	2817	49.58
14	E	2832	2817	49.58
15	E	1456	1448	3.76
15	E	1456	1448	3.76
16	E	1436	1428	2.96
16	E	1436	1428	2.96
17	E	1362	1355	1.76
17	E	1362	1355	1.76
18	E	1252	1246	7.55
18	E	1252	1246	7.55
19	E	979	973	1.69
19	E	979	973	1.69
20	E	910	905	0.74
20	E	910	905	0.74
21	E	374	372	0.19
21	E	374	372	0.19
22	E	134	134	0.01
22	E	134	134	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.151
C2	0.000	1.497	-0.015
C3	1.297	-0.749	-0.015
C4	-1.297	-0.749	-0.015
H5	0.000	1.799	-1.089
H6	1.558	-0.900	-1.089
H7	-1.558	-0.900	-1.089
H8	-0.894	1.961	0.437
H9	0.894	1.961	0.437
H10	2.145	-0.206	0.437
H11	1.251	-1.755	0.437
H12	-1.251	-1.755	0.437
H13	-2.145	-0.206	0.437

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5063	1.5063	1.5063	2.1852	2.1852	2.1852	2.1741	2.1741	2.1741	2.1741	2.1741	2.1741
C2	1.5063		2.5930	2.5930	1.1157	3.0538	3.0538	1.1041	1.1041	2.7762	3.5136	3.5136	2.7762
C3	1.5063	2.5930		2.5930	3.0538	1.1157	3.0538	3.5136	2.7762	1.1041	1.1041	2.7762	3.5136
C4	1.5063	2.5930	2.5930		3.0538	3.0538	1.1157	2.7762	3.5136	3.5136	2.7762	1.1041	1.1041
H5	2.1852	1.1157	3.0538	3.0538		3.1163	3.1163	1.7758	1.7758	3.3092	4.0651	4.0651	3.3092
H6	2.1852	3.0538	1.1157	3.0538	3.1163		3.1163	4.0651	3.3092	1.7758	1.7758	3.3092	4.0651
H7	2.1852	3.0538	3.0538	1.1157	3.1163	3.1163		3.3092	4.0651	4.0651	3.3092	1.7758	1.7758
H8	2.1741	1.1041	3.5136	2.7762	1.7758	4.0651	3.3092		1.7887	3.7331	4.2909	3.7331	2.5022
H9	2.1741	1.1041	2.7762	3.5136	1.7758	3.3092	4.0651	1.7887		2.5022	3.7331	4.2909	3.7331
H10	2.1741	2.7762	1.1041	3.5136	3.3092	1.7758	4.0651	3.7331	2.5022		1.7887	3.7331	4.2909
H11	2.1741	3.5136	1.1041	2.7762	4.0651	1.7758	3.3092	4.2909	3.7331	1.7887		2.5022	3.7331
H12	2.1741	3.5136	2.7762	1.1041	4.0651	3.3092	1.7758	3.7331	4.2909	3.7331	2.5022		1.7887
H13	2.1741	2.7762	3.5136	1.1041	3.3092	4.0651	1.7758	2.5022	3.7331	4.2909	3.7331	1.7887

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	112.041	C1	C2	H8	111.871
C1	C2	H9	111.871	C1	C3	H6	112.041
C1	C3	H10	111.871	C1	C3	H11	111.871
C1	C4	H7	112.041	C1	C4	H12	111.871
C1	C4	H13	111.871	C2	C1	C3	118.800
C2	C1	C4	118.800	C3	C1	C4	118.800
H5	C2	H8	106.256	H5	C2	H9	106.256
H6	C3	H10	106.256	H6	C3	H11	106.256
H7	C4	H12	106.256	H7	C4	H13	106.256
H8	C2	H9	108.201	H10	C3	H11	108.201
H12	C4	H13	108.201

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

using model chemistry: BLYP/6-31+G**

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	0.436
2	C	-0.583
3	C	-0.583
4	C	-0.583
5	H	0.148
6	H	0.148
7	H	0.148
8	H	0.145
9	H	0.145
10	H	0.145
11	H	0.145
12	H	0.145
13	H	0.145

<r²>	100.610
(<r²>)^1/2	10.030

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

using model chemistry: BLYP/6-31+G**

States and conformations

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