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	hartrees
Energy at 0K	-157.751849
Energy at 298.15K	-157.760221
HF Energy	-157.751849
Nuclear repulsion energy	125.195817

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2984	2941	45.95
2	A₁	2881	2840	100.31
3	A₁	1462	1441	19.21
4	A₁	1400	1380	1.58
5	A₁	1074	1059	0.11
6	A₁	750	739	1.20
7	A₁	263	259	3.69
8	A₂	3028	2984	0.00
9	A₂	1442	1422	0.00
10	A₂	954	940	0.00
11	A₂	124	122	0.00
12	E	3033	2989	57.68
12	E	3033	2989	57.65
13	E	2982	2939	26.88
13	E	2982	2939	26.88
14	E	2870	2829	45.21
14	E	2870	2829	45.20
15	E	1468	1446	2.77
15	E	1468	1446	2.77
16	E	1443	1423	3.11
16	E	1443	1423	3.11
17	E	1370	1351	3.12
17	E	1370	1351	3.12
18	E	1271	1253	6.49
18	E	1271	1253	6.49
19	E	990	976	1.90
19	E	990	976	1.91
20	E	921	908	0.97
20	E	921	908	0.97
21	E	380	375	0.12
21	E	380	375	0.12
22	E	128	126	0.02
22	E	128	126	0.02

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.146
C2	0.000	1.485	-0.014
C3	1.286	-0.742	-0.014
C4	-1.286	-0.742	-0.014
H5	0.000	1.785	-1.081
H6	1.546	-0.892	-1.081
H7	-1.546	-0.892	-1.081
H8	-0.890	1.942	0.437
H9	0.890	1.942	0.437
H10	2.127	-0.200	0.437
H11	1.237	-1.742	0.437
H12	-1.237	-1.742	0.437
H13	-2.127	-0.200	0.437

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.4932	1.4932	1.4932	2.1662	2.1662	2.1662	2.1557	2.1557	2.1557	2.1557	2.1557	2.1557
C2	1.4932		2.5713	2.5713	1.1079	3.0294	3.0294	1.0978	1.0978	2.7505	3.4845	3.4845	2.7505
C3	1.4932	2.5713		2.5713	3.0294	1.1079	3.0294	3.4845	2.7505	1.0978	1.0978	2.7505	3.4845
C4	1.4932	2.5713	2.5713		3.0294	3.0294	1.1079	2.7505	3.4845	3.4845	2.7505	1.0978	1.0978
H5	2.1662	1.1079	3.0294	3.0294		3.0917	3.0917	1.7669	1.7669	3.2816	4.0338	4.0338	3.2816
H6	2.1662	3.0294	1.1079	3.0294	3.0917		3.0917	4.0338	3.2816	1.7669	1.7669	3.2816	4.0338
H7	2.1662	3.0294	3.0294	1.1079	3.0917	3.0917		3.2816	4.0338	4.0338	3.2816	1.7669	1.7669
H8	2.1557	1.0978	3.4845	2.7505	1.7669	4.0338	3.2816		1.7798	3.6996	4.2532	3.6996	2.4733
H9	2.1557	1.0978	2.7505	3.4845	1.7669	3.2816	4.0338	1.7798		2.4733	3.6996	4.2532	3.6996
H10	2.1557	2.7505	1.0978	3.4845	3.2816	1.7669	4.0338	3.6996	2.4733		1.7798	3.6996	4.2532
H11	2.1557	3.4845	1.0978	2.7505	4.0338	1.7669	3.2816	4.2532	3.6996	1.7798		2.4734	3.6996
H12	2.1557	3.4845	2.7505	1.0978	4.0338	3.2816	1.7669	3.6996	4.2532	3.6996	2.4734		1.7798
H13	2.1557	2.7505	3.4845	1.0978	3.2816	4.0338	1.7669	2.4733	3.6996	4.2532	3.6996	1.7798

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	111.921	C1	C2	H8	111.696
C1	C2	H9	111.696	C1	C3	H6	111.921
C1	C3	H10	111.696	C1	C3	H11	111.696
C1	C4	H7	111.921	C1	C4	H12	111.696
C1	C4	H13	111.696	C2	C1	C3	118.854
C2	C1	C4	118.854	C3	C1	C4	118.854
H5	C2	H8	106.459	H5	C2	H9	106.459
H6	C3	H10	106.459	H6	C3	H11	106.459
H7	C4	H12	106.459	H7	C4	H13	106.459
H8	C2	H9	108.308	H10	C3	H11	108.308
H12	C4	H13	108.308

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

using model chemistry: B97D3/TZVP

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	-0.045
2	C	-0.308
3	C	-0.308
4	C	-0.308
5	H	0.101
6	H	0.101
7	H	0.101
8	H	0.111
9	H	0.111
10	H	0.111
11	H	0.111
12	H	0.111
13	H	0.111

	x	y	z
x	8.258	0.000	0.000
y	0.000	8.259	-0.000
z	0.000	-0.000	6.697

<r²>	98.830
(<r²>)^1/2	9.941

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

using model chemistry: B97D3/TZVP

States and conformations

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