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	hartrees
Energy at 0K	-156.614459
Energy at 298.15K	-156.623155
Nuclear repulsion energy	125.173485

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3213	2901	71.00
2	A₁	3129	2825	74.09
3	A₁	1654	1493	20.74
4	A₁	1592	1437	1.57
5	A₁	1220	1102	0.05
6	A₁	795	718	0.70
7	A₁	279	252	3.75
8	A₂	3244	2929	0.00
9	A₂	1634	1475	0.00
10	A₂	1080	975	0.00
11	A₂	135	122	0.00
12	E	3252	2936	66.43
12	E	3252	2936	66.43
13	E	3207	2895	19.96
13	E	3207	2895	19.96
14	E	3121	2818	33.43
14	E	3121	2818	33.43
15	E	1652	1492	4.52
15	E	1652	1492	4.52
16	E	1636	1477	2.63
16	E	1636	1477	2.63
17	E	1568	1416	8.03
17	E	1568	1416	8.03
18	E	1410	1273	9.03
18	E	1410	1273	9.03
19	E	1100	993	1.82
19	E	1100	993	1.82
20	E	1050	948	0.12
20	E	1050	948	0.12
21	E	406	367	0.06
21	E	406	367	0.06
22	E	143	129	0.02
22	E	143	129	0.02

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.173
C2	0.000	1.492	-0.020
C3	1.292	-0.746	-0.020
C4	-1.292	-0.746	-0.020
H5	0.000	1.761	-1.078
H6	1.525	-0.880	-1.078
H7	-1.525	-0.880	-1.078
H8	-0.878	1.949	0.425
H9	0.878	1.949	0.425
H10	2.127	-0.215	0.425
H11	1.249	-1.735	0.425
H12	-1.249	-1.735	0.425
H13	-2.127	-0.215	0.425

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5049	1.5049	1.5049	2.1601	2.1601	2.1601	2.1527	2.1527	2.1527	2.1527	2.1527	2.1527
C2	1.5049		2.5850	2.5850	1.0919	3.0126	3.0126	1.0849	1.0849	2.7635	3.4891	3.4891	2.7635
C3	1.5049	2.5850		2.5850	3.0126	1.0919	3.0126	3.4891	2.7635	1.0849	1.0849	2.7635	3.4891
C4	1.5049	2.5850	2.5850		3.0126	3.0126	1.0919	2.7635	3.4891	3.4891	2.7635	1.0849	1.0849
H5	2.1601	1.0919	3.0126	3.0126		3.0496	3.0496	1.7510	1.7510	3.2691	4.0050	4.0050	3.2691
H6	2.1601	3.0126	1.0919	3.0126	3.0496		3.0496	4.0050	3.2691	1.7510	1.7510	3.2691	4.0050
H7	2.1601	3.0126	3.0126	1.0919	3.0496	3.0496		3.2691	4.0050	4.0050	3.2691	1.7510	1.7510
H8	2.1527	1.0849	3.4891	2.7635	1.7510	4.0050	3.2691		1.7552	3.7029	4.2542	3.7029	2.4990
H9	2.1527	1.0849	2.7635	3.4891	1.7510	3.2691	4.0050	1.7552		2.4990	3.7029	4.2542	3.7029
H10	2.1527	2.7635	1.0849	3.4891	3.2691	1.7510	4.0050	3.7029	2.4990		1.7552	3.7029	4.2542
H11	2.1527	3.4891	1.0849	2.7635	4.0050	1.7510	3.2691	4.2542	3.7029	1.7552		2.4990	3.7029
H12	2.1527	3.4891	2.7635	1.0849	4.0050	3.2691	1.7510	3.7029	4.2542	3.7029	2.4990		1.7552
H13	2.1527	2.7635	3.4891	1.0849	3.2691	4.0050	1.7510	2.4990	3.7029	4.2542	3.7029	1.7552

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	111.587	C1	C2	H8	111.419
C1	C2	H9	111.419	C1	C3	H6	111.587
C1	C3	H10	111.419	C1	C3	H11	111.419
C1	C4	H7	111.587	C1	C4	H12	111.419
C1	C4	H13	111.419	C2	C1	C3	118.382
C2	C1	C4	118.382	C3	C1	C4	118.382
H5	C2	H8	107.102	H5	C2	H9	107.102
H6	C3	H10	107.102	H6	C3	H11	107.102
H7	C4	H12	107.102	H7	C4	H13	107.102
H8	C2	H9	107.980	H10	C3	H11	107.980
H12	C4	H13	107.980

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

using model chemistry: HF/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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Number	Element	Mulliken	CHELPG
1	C	0.071	0.014
2	C	-0.488	-0.124
3	C	-0.488	-0.114
4	C	-0.488	-0.114
5	H	0.151	0.048
6	H	0.151	0.046
7	H	0.151	0.046
8	H	0.156	0.035
9	H	0.156	0.035
10	H	0.156	0.032
11	H	0.156	0.032
12	H	0.156	0.032
13	H	0.156	0.032

	x	y	z	Total
	0.000	0.000	-0.233	0.233
CHELPG	0.000	0.002	-0.273	0.273
AIM
ESP

<r²>	99.027
(<r²>)^1/2	9.951

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

using model chemistry: HF/6-31G

States and conformations

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