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	hartrees
Energy at 0K	-157.557636
Energy at 298.15K	-157.565953
HF Energy	-157.557636
Nuclear repulsion energy	124.620809

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2986	2937	42.59
2	A₁	2884	2836	72.92
3	A₁	1467	1442	17.48
4	A₁	1403	1380	1.10
5	A₁	1071	1054	0.73
6	A₁	759	746	0.59
7	A₁	248	244	3.75
8	A₂	3035	2984	0.00
9	A₂	1451	1427	0.00
10	A₂	949	933	0.00
11	A₂	140	138	0.00
12	E	3038	2988	45.07
12	E	3038	2988	45.07
13	E	2985	2936	20.94
13	E	2985	2936	20.94
14	E	2872	2825	40.82
14	E	2872	2825	40.82
15	E	1477	1453	2.42
15	E	1477	1453	2.42
16	E	1449	1425	3.21
16	E	1449	1425	3.21
17	E	1375	1352	2.88
17	E	1375	1352	2.88
18	E	1282	1261	6.94
18	E	1282	1261	6.94
19	E	993	977	2.92
19	E	993	977	2.92
20	E	918	903	0.70
20	E	918	903	0.70
21	E	371	365	0.05
21	E	371	365	0.05
22	E	126	124	0.00
22	E	126	124	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.137
C2	0.000	1.490	-0.013
C3	1.290	-0.745	-0.013
C4	-1.290	-0.745	-0.013
H5	0.000	1.808	-1.083
H6	1.566	-0.904	-1.083
H7	-1.566	-0.904	-1.083
H8	-0.895	1.949	0.444
H9	0.895	1.949	0.444
H10	2.136	-0.199	0.444
H11	1.240	-1.750	0.444
H12	-1.240	-1.750	0.444
H13	-2.136	-0.199	0.444

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.4973	1.4973	1.4973	2.1814	2.1814	2.1814	2.1668	2.1668	2.1668	2.1668	2.1668	2.1668
C2	1.4973		2.5801	2.5801	1.1156	3.0538	3.0538	1.1056	1.1056	2.7609	3.4990	3.4990	2.7609
C3	1.4973	2.5801		2.5801	3.0538	1.1156	3.0538	3.4990	2.7609	1.1056	1.1056	2.7609	3.4990
C4	1.4973	2.5801	2.5801		3.0538	3.0538	1.1156	2.7609	3.4990	3.4990	2.7609	1.1056	1.1056
H5	2.1814	1.1156	3.0538	3.0538		3.1321	3.1321	1.7756	1.7756	3.3048	4.0658	4.0658	3.3048
H6	2.1814	3.0538	1.1156	3.0538	3.1321		3.1321	4.0658	3.3048	1.7756	1.7756	3.3048	4.0658
H7	2.1814	3.0538	3.0538	1.1156	3.1321	3.1321		3.3048	4.0658	4.0658	3.3048	1.7756	1.7756
H8	2.1668	1.1056	3.4990	2.7609	1.7756	4.0658	3.3048		1.7909	3.7152	4.2714	3.7152	2.4805
H9	2.1668	1.1056	2.7609	3.4990	1.7756	3.3048	4.0658	1.7909		2.4805	3.7152	4.2714	3.7152
H10	2.1668	2.7609	1.1056	3.4990	3.3048	1.7756	4.0658	3.7152	2.4805		1.7909	3.7152	4.2714
H11	2.1668	3.4990	1.1056	2.7609	4.0658	1.7756	3.3048	4.2714	3.7152	1.7909		2.4805	3.7152
H12	2.1668	3.4990	2.7609	1.1056	4.0658	3.3048	1.7756	3.7152	4.2714	3.7152	2.4805		1.7909
H13	2.1668	2.7609	3.4990	1.1056	3.3048	4.0658	1.7756	2.4805	3.7152	4.2714	3.7152	1.7909

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	112.382	C1	C2	H8	111.825
C1	C2	H9	111.825	C1	C3	H6	112.382
C1	C3	H10	111.825	C1	C3	H11	111.825
C1	C4	H7	112.382	C1	C4	H12	111.825
C1	C4	H13	111.825	C2	C1	C3	118.997
C2	C1	C4	118.997	C3	C1	C4	118.997
H5	C2	H8	106.137	H5	C2	H9	106.137
H6	C3	H10	106.137	H6	C3	H11	106.137
H7	C4	H12	106.137	H7	C4	H13	106.137
H8	C2	H9	108.177	H10	C3	H11	108.177
H12	C4	H13	108.177

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

using model chemistry: PBEPBEultrafine/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
1	C	0.154
2	C	-0.529
3	C	-0.529
4	C	-0.529
5	H	0.158
6	H	0.158
7	H	0.158
8	H	0.160
9	H	0.160
10	H	0.160
11	H	0.160
12	H	0.160
13	H	0.160

	x	y	z
x	7.256	-0.002	0.001
y	-0.002	7.256	0.000
z	0.001	0.000	5.521

<r²>	99.183
(<r²>)^1/2	9.959

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

using model chemistry: PBEPBEultrafine/6-31G*

States and conformations

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