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	hartrees
Energy at 0K	-157.620970
Energy at 298.15K	-157.629284
HF Energy	-157.620970
Nuclear repulsion energy	125.156741

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2974	2938	35.20
2	A₁	2868	2833	82.41
3	A₁	1432	1415	19.71
4	A₁	1367	1351	2.28
5	A₁	1055	1042	0.13
6	A₁	754	745	1.39
7	A₁	258	255	3.27
8	A₂	3021	2985	0.00
9	A₂	1411	1394	0.00
10	A₂	933	921	0.00
11	A₂	134	132	0.00
12	E	3025	2988	41.10
12	E	3025	2988	41.10
13	E	2974	2938	20.79
13	E	2974	2938	20.80
14	E	2859	2824	42.67
14	E	2859	2824	42.67
15	E	1438	1421	2.54
15	E	1438	1421	2.54
16	E	1414	1397	3.77
16	E	1414	1397	3.77
17	E	1340	1324	5.49
17	E	1340	1324	5.49
18	E	1263	1248	5.56
18	E	1263	1248	5.56
19	E	979	968	2.17
19	E	979	968	2.17
20	E	899	888	0.84
20	E	899	888	0.84
21	E	370	365	0.10
21	E	370	365	0.10
22	E	126	125	0.01
22	E	126	125	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.145
C2	0.000	1.483	-0.014
C3	1.285	-0.742	-0.014
C4	-1.285	-0.742	-0.014
H5	0.000	1.788	-1.083
H6	1.548	-0.894	-1.083
H7	-1.548	-0.894	-1.083
H8	-0.892	1.942	0.439
H9	0.892	1.942	0.439
H10	2.128	-0.198	0.439
H11	1.236	-1.744	0.439
H12	-1.236	-1.744	0.439
H13	-2.128	-0.198	0.439

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.4920	1.4920	1.4920	2.1685	2.1685	2.1685	2.1572	2.1572	2.1572	2.1572	2.1572	2.1572
C2	1.4920		2.5694	2.5694	1.1109	3.0315	3.0315	1.1006	1.1006	2.7497	3.4851	3.4851	2.7497
C3	1.4920	2.5694		2.5694	3.0315	1.1109	3.0315	3.4851	2.7497	1.1006	1.1006	2.7497	3.4851
C4	1.4920	2.5694	2.5694		3.0315	3.0315	1.1109	2.7497	3.4851	3.4851	2.7497	1.1006	1.1006
H5	2.1685	1.1109	3.0315	3.0315		3.0963	3.0963	1.7702	1.7702	3.2840	4.0387	4.0387	3.2840
H6	2.1685	3.0315	1.1109	3.0315	3.0963		3.0963	4.0387	3.2840	1.7702	1.7702	3.2840	4.0387
H7	2.1685	3.0315	3.0315	1.1109	3.0963	3.0963		3.2840	4.0387	4.0387	3.2840	1.7702	1.7702
H8	2.1572	1.1006	3.4851	2.7497	1.7702	4.0387	3.2840		1.7847	3.7016	4.2558	3.7016	2.4711
H9	2.1572	1.1006	2.7497	3.4851	1.7702	3.2840	4.0387	1.7847		2.4711	3.7016	4.2558	3.7016
H10	2.1572	2.7497	1.1006	3.4851	3.2840	1.7702	4.0387	3.7016	2.4711		1.7847	3.7016	4.2558
H11	2.1572	3.4851	1.1006	2.7497	4.0387	1.7702	3.2840	4.2558	3.7016	1.7847		2.4711	3.7016
H12	2.1572	3.4851	2.7497	1.1006	4.0387	3.2840	1.7702	3.7016	4.2558	3.7016	2.4711		1.7847
H13	2.1572	2.7497	3.4851	1.1006	3.2840	4.0387	1.7702	2.4711	3.7016	4.2558	3.7016	1.7847

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	112.011	C1	C2	H8	111.735
C1	C2	H9	111.735	C1	C3	H6	112.011
C1	C3	H10	111.735	C1	C3	H11	111.735
C1	C4	H7	112.011	C1	C4	H12	111.735
C1	C4	H13	111.735	C2	C1	C3	118.878
C2	C1	C4	118.878	C3	C1	C4	118.878
H5	C2	H8	106.350	H5	C2	H9	106.350
H6	C3	H10	106.350	H6	C3	H11	106.349
H7	C4	H12	106.349	H7	C4	H13	106.350
H8	C2	H9	108.345	H10	C3	H11	108.345
H12	C4	H13	108.345

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

using model chemistry: PBEPBE/Def2TZVPP

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	-0.013
2	C	-0.214
3	C	-0.214
4	C	-0.214
5	H	0.071
6	H	0.071
7	H	0.071
8	H	0.073
9	H	0.073
10	H	0.073
11	H	0.073
12	H	0.073
13	H	0.073

	x	y	z
x	8.675	0.000	0.000
y	0.000	8.675	-0.000
z	0.000	-0.000	6.928

<r²>	98.921
(<r²>)^1/2	9.946

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

using model chemistry: PBEPBE/Def2TZVPP

States and conformations

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