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	hartrees
Energy at 0K	-157.801300
Energy at 298.15K	-157.809960
HF Energy	-157.801300
Nuclear repulsion energy	125.719322

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3066	2931	44.05
2	A₁	2970	2839	70.97
3	A₁	1499	1433	20.00
4	A₁	1434	1370	2.19
5	A₁	1106	1057	0.08
6	A₁	772	738	1.23
7	A₁	267	255	3.50
8	A₂	3110	2973	0.00
9	A₂	1479	1414	0.00
10	A₂	975	933	0.00
11	A₂	169	162	0.00
12	E	3114	2977	44.65
12	E	3114	2977	44.83
13	E	3065	2930	19.73
13	E	3065	2930	19.73
14	E	2962	2832	35.70
14	E	2962	2832	35.61
15	E	1503	1437	3.31
15	E	1503	1437	3.29
16	E	1480	1415	3.04
16	E	1480	1415	3.06
17	E	1409	1347	6.64
17	E	1409	1347	6.60
18	E	1309	1252	5.65
18	E	1309	1252	5.60
19	E	1017	972	2.04
19	E	1017	972	2.01
20	E	948	906	0.45
20	E	948	906	0.45
21	E	385	368	0.12
21	E	385	368	0.12
22	E	169	162	0.01
22	E	169	162	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.151
C2	0.000	1.478	-0.015
C3	1.280	-0.739	-0.015
C4	-1.280	-0.739	-0.015
H5	0.000	1.768	-1.077
H6	1.531	-0.884	-1.077
H7	-1.531	-0.884	-1.077
H8	-0.885	1.934	0.433
H9	0.885	1.934	0.433
H10	2.118	-0.201	0.433
H11	1.233	-1.734	0.433
H12	-1.233	-1.734	0.433
H13	-2.118	-0.201	0.433

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.4878	1.4878	1.4878	2.1529	2.1529	2.1529	2.1457	2.1457	2.1457	2.1457	2.1457	2.1457
C2	1.4878		2.5607	2.5607	1.1007	3.0090	3.0090	1.0918	1.0918	2.7394	3.4694	3.4694	2.7394
C3	1.4878	2.5607		2.5607	3.0090	1.1007	3.0090	3.4694	2.7394	1.0918	1.0918	2.7394	3.4694
C4	1.4878	2.5607	2.5607		3.0090	3.0090	1.1007	2.7394	3.4694	3.4694	2.7394	1.0918	1.0918
H5	2.1529	1.1007	3.0090	3.0090		3.0627	3.0627	1.7582	1.7582	3.2621	4.0078	4.0078	3.2621
H6	2.1529	3.0090	1.1007	3.0090	3.0627		3.0627	4.0078	3.2621	1.7582	1.7582	3.2621	4.0078
H7	2.1529	3.0090	3.0090	1.1007	3.0627	3.0627		3.2621	4.0078	4.0078	3.2621	1.7582	1.7582
H8	2.1457	1.0918	3.4694	2.7394	1.7582	4.0078	3.2621		1.7700	3.6842	4.2351	3.6842	2.4651
H9	2.1457	1.0918	2.7394	3.4694	1.7582	3.2621	4.0078	1.7700		2.4651	3.6842	4.2351	3.6842
H10	2.1457	2.7394	1.0918	3.4694	3.2621	1.7582	4.0078	3.6842	2.4651		1.7700	3.6842	4.2351
H11	2.1457	3.4694	1.0918	2.7394	4.0078	1.7582	3.2621	4.2351	3.6842	1.7700		2.4651	3.6842
H12	2.1457	3.4694	2.7394	1.0918	4.0078	3.2621	1.7582	3.6842	4.2351	3.6842	2.4651		1.7700
H13	2.1457	2.7394	3.4694	1.0918	3.2621	4.0078	1.7582	2.4651	3.6842	4.2351	3.6842	1.7700

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	111.686	C1	C2	H8	111.651
C1	C2	H9	111.651	C1	C3	H6	111.686
C1	C3	H10	111.651	C1	C3	H11	111.651
C1	C4	H7	111.686	C1	C4	H12	111.651
C1	C4	H13	111.651	C2	C1	C3	118.767
C2	C1	C4	118.767	C3	C1	C4	118.767
H5	C2	H8	106.629	H5	C2	H9	106.629
H6	C3	H10	106.629	H6	C3	H11	106.629
H7	C4	H12	106.629	H7	C4	H13	106.629
H8	C2	H9	108.317	H10	C3	H11	108.317
H12	C4	H13	108.317

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

using model chemistry: wB97X-D/cc-pVTZ

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	-0.012
2	C	-0.259
3	C	-0.259
4	C	-0.259
5	H	0.082
6	H	0.082
7	H	0.082
8	H	0.090
9	H	0.090
10	H	0.090
11	H	0.090
12	H	0.090
13	H	0.090

	x	y	z
x	7.934	0.000	0.000
y	0.000	7.934	0.001
z	0.000	0.001	6.380

<r²>	97.918
(<r²>)^1/2	9.895

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

using model chemistry: wB97X-D/cc-pVTZ

States and conformations

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