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	hartrees
Energy at 0K	-157.786622
Energy at 298.15K	-157.795200
HF Energy	-157.786622
Nuclear repulsion energy	125.433371

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3063	2930	53.10
2	A₁	2967	2838	75.35
3	A₁	1497	1432	23.15
4	A₁	1430	1368	2.42
5	A₁	1101	1053	0.01
6	A₁	773	739	1.27
7	A₁	263	251	3.95
8	A₂	3107	2972	0.00
9	A₂	1476	1412	0.00
10	A₂	972	930	0.00
11	A₂	152	146	0.00
12	E	3111	2976	48.91
12	E	3111	2976	49.05
13	E	3061	2928	19.81
13	E	3061	2928	19.80
14	E	2959	2830	36.94
14	E	2959	2830	36.85
15	E	1501	1436	3.49
15	E	1501	1436	3.48
16	E	1477	1413	3.91
16	E	1477	1413	3.92
17	E	1406	1345	8.19
17	E	1406	1345	8.17
18	E	1308	1251	5.43
18	E	1308	1251	5.40
19	E	1015	971	2.34
19	E	1015	971	2.32
20	E	943	902	0.37
20	E	943	902	0.37
21	E	386	369	0.11
21	E	386	369	0.11
22	E	157	150	0.01
22	E	157	150	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.152
C2	0.000	1.482	-0.015
C3	1.283	-0.741	-0.015
C4	-1.283	-0.741	-0.015
H5	0.000	1.772	-1.080
H6	1.535	-0.886	-1.080
H7	-1.535	-0.886	-1.080
H8	-0.887	1.939	0.434
H9	0.887	1.939	0.434
H10	2.123	-0.201	0.434
H11	1.236	-1.738	0.434
H12	-1.236	-1.738	0.434
H13	-2.123	-0.201	0.434

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.4912	1.4912	1.4912	2.1585	2.1585	2.1585	2.1509	2.1509	2.1509	2.1509	2.1509	2.1509
C2	1.4912		2.5665	2.5665	1.1035	3.0161	3.0161	1.0946	1.0946	2.7462	3.4777	3.4777	2.7462
C3	1.4912	2.5665		2.5665	3.0161	1.1035	3.0161	3.4777	2.7462	1.0946	1.0946	2.7462	3.4777
C4	1.4912	2.5665	2.5665		3.0161	3.0161	1.1035	2.7462	3.4777	3.4777	2.7462	1.0946	1.0946
H5	2.1585	1.1035	3.0161	3.0161		3.0699	3.0699	1.7628	1.7628	3.2703	4.0176	4.0176	3.2703
H6	2.1585	3.0161	1.1035	3.0161	3.0699		3.0699	4.0176	3.2703	1.7628	1.7628	3.2703	4.0176
H7	2.1585	3.0161	3.0161	1.1035	3.0699	3.0699		3.2703	4.0176	4.0176	3.2703	1.7628	1.7628
H8	2.1509	1.0946	3.4777	2.7462	1.7628	4.0176	3.2703		1.7739	3.6932	4.2455	3.6932	2.4716
H9	2.1509	1.0946	2.7462	3.4777	1.7628	3.2703	4.0176	1.7739		2.4716	3.6932	4.2455	3.6932
H10	2.1509	2.7462	1.0946	3.4777	3.2703	1.7628	4.0176	3.6932	2.4716		1.7739	3.6932	4.2455
H11	2.1509	3.4777	1.0946	2.7462	4.0176	1.7628	3.2703	4.2455	3.6932	1.7739		2.4716	3.6932
H12	2.1509	3.4777	2.7462	1.0946	4.0176	3.2703	1.7628	3.6932	4.2455	3.6932	2.4716		1.7739
H13	2.1509	2.7462	3.4777	1.0946	3.2703	4.0176	1.7628	2.4716	3.6932	4.2455	3.6932	1.7739

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	111.715	C1	C2	H8	111.654
C1	C2	H9	111.654	C1	C3	H6	111.715
C1	C3	H10	111.654	C1	C3	H11	111.654
C1	C4	H7	111.715	C1	C4	H12	111.654
C1	C4	H13	111.654	C2	C1	C3	118.757
C2	C1	C4	118.757	C3	C1	C4	118.757
H5	C2	H8	106.639	H5	C2	H9	106.639
H6	C3	H10	106.639	H6	C3	H11	106.639
H7	C4	H12	106.639	H7	C4	H13	106.639
H8	C2	H9	108.258	H10	C3	H11	108.258
H12	C4	H13	108.258

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

using model chemistry: wB97X-D/6-311G**

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	-0.175
2	C	-0.293
3	C	-0.293
4	C	-0.293
5	H	0.115
6	H	0.115
7	H	0.115
8	H	0.118
9	H	0.118
10	H	0.118
11	H	0.118
12	H	0.118
13	H	0.118

	x	y	z
x	7.533	0.000	0.000
y	0.000	7.533	0.001
z	0.000	0.001	6.017

<r²>	98.286
(<r²>)^1/2	9.914

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

using model chemistry: wB97X-D/6-311G**

States and conformations

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