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	hartrees
Energy at 0K	-157.798866
Energy at 298.15K	-157.807485
HF Energy	-157.798866
Nuclear repulsion energy	125.622151

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3071	2933	44.24
2	A₁	2973	2839	71.32
3	A₁	1501	1433	24.52
4	A₁	1436	1371	1.88
5	A₁	1108	1058	0.13
6	A₁	773	739	1.29
7	A₁	268	256	3.93
8	A₂	3116	2976	0.00
9	A₂	1480	1413	0.00
10	A₂	976	932	0.00
11	A₂	157	150	0.00
12	E	3120	2980	45.70
12	E	3120	2980	45.86
13	E	3070	2932	19.24
13	E	3070	2932	19.23
14	E	2965	2832	34.32
14	E	2965	2832	34.24
15	E	1505	1437	3.70
15	E	1505	1437	3.69
16	E	1481	1414	3.78
16	E	1481	1414	3.80
17	E	1412	1348	8.28
17	E	1412	1348	8.26
18	E	1309	1250	5.70
18	E	1309	1250	5.66
19	E	1017	971	2.05
19	E	1017	971	2.02
20	E	949	906	0.46
20	E	949	906	0.45
21	E	387	370	0.14
21	E	387	370	0.14
22	E	162	155	0.00
22	E	162	155	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.154
C2	0.000	1.479	-0.016
C3	1.281	-0.740	-0.016
C4	-1.281	-0.740	-0.016
H5	0.000	1.768	-1.079
H6	1.531	-0.884	-1.079
H7	-1.531	-0.884	-1.079
H8	-0.886	1.936	0.433
H9	0.886	1.936	0.433
H10	2.120	-0.201	0.433
H11	1.234	-1.735	0.433
H12	-1.234	-1.735	0.433
H13	-2.120	-0.201	0.433

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.4889	1.4889	1.4889	2.1552	2.1552	2.1552	2.1475	2.1475	2.1475	2.1475	2.1475	2.1475
C2	1.4889		2.5622	2.5622	1.1020	3.0098	3.0098	1.0930	1.0930	2.7418	3.4723	3.4723	2.7418
C3	1.4889	2.5622		2.5622	3.0098	1.1020	3.0098	3.4723	2.7418	1.0930	1.0930	2.7418	3.4723
C4	1.4889	2.5622	2.5622		3.0098	3.0098	1.1020	2.7418	3.4723	3.4723	2.7418	1.0930	1.0930
H5	2.1552	1.1020	3.0098	3.0098		3.0616	3.0616	1.7606	1.7606	3.2642	4.0099	4.0099	3.2642
H6	2.1552	3.0098	1.1020	3.0098	3.0616		3.0616	4.0099	3.2642	1.7606	1.7606	3.2642	4.0099
H7	2.1552	3.0098	3.0098	1.1020	3.0616	3.0616		3.2642	4.0099	4.0099	3.2642	1.7606	1.7606
H8	2.1475	1.0930	3.4723	2.7418	1.7606	4.0099	3.2642		1.7717	3.6879	4.2395	3.6879	2.4678
H9	2.1475	1.0930	2.7418	3.4723	1.7606	3.2642	4.0099	1.7717		2.4678	3.6879	4.2395	3.6879
H10	2.1475	2.7418	1.0930	3.4723	3.2642	1.7606	4.0099	3.6879	2.4678		1.7717	3.6879	4.2395
H11	2.1475	3.4723	1.0930	2.7418	4.0099	1.7606	3.2642	4.2395	3.6879	1.7717		2.4678	3.6879
H12	2.1475	3.4723	2.7418	1.0930	4.0099	3.2642	1.7606	3.6879	4.2395	3.6879	2.4678		1.7717
H13	2.1475	2.7418	3.4723	1.0930	3.2642	4.0099	1.7606	2.4678	3.6879	4.2395	3.6879	1.7717

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	111.702	C1	C2	H8	111.633
C1	C2	H9	111.633	C1	C3	H6	111.702
C1	C3	H10	111.633	C1	C3	H11	111.633
C1	C4	H7	111.702	C1	C4	H12	111.633
C1	C4	H13	111.633	C2	C1	C3	118.724
C2	C1	C4	118.724	C3	C1	C4	118.724
H5	C2	H8	106.659	H5	C2	H9	106.659
H6	C3	H10	106.659	H6	C3	H11	106.659
H7	C4	H12	106.659	H7	C4	H13	106.659
H8	C2	H9	108.278	H10	C3	H11	108.278
H12	C4	H13	108.278

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

using model chemistry: wB97X-D/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	-0.047
2	C	-0.344
3	C	-0.344
4	C	-0.344
5	H	0.116
6	H	0.116
7	H	0.116
8	H	0.122
9	H	0.122
10	H	0.122
11	H	0.122
12	H	0.122
13	H	0.122

	x	y	z
x	7.788	0.000	0.000
y	0.000	7.787	0.002
z	0.000	0.002	6.495

<r²>	98.056
(<r²>)^1/2	9.902

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

using model chemistry: wB97X-D/TZVP

States and conformations

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