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	hartrees
Energy at 0K	-156.210875
Energy at 298.15K	-156.219437
HF Energy	-155.807290
Nuclear repulsion energy	123.879175

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3038	2945	43.81
2	A₁	2959	2868	46.71
3	A₁	1570	1522	17.77
4	A₁	1487	1441	0.86
5	A₁	1157	1122	0.41
6	A₁	721	699	0.62
7	A₁	250	242	4.36
8	A₂	3071	2976	0.00
9	A₂	1557	1509	0.00
10	A₂	1016	985	0.00
11	A₂	164	159	0.00
12	E	3077	2982	40.39
12	E	3077	2982	40.39
13	E	3035	2941	13.34
13	E	3035	2941	13.34
14	E	2953	2862	19.56
14	E	2953	2862	19.56
15	E	1575	1526	3.84
15	E	1575	1526	3.84
16	E	1553	1506	1.70
16	E	1553	1506	1.70
17	E	1462	1417	5.24
17	E	1462	1417	5.24
18	E	1298	1258	9.23
18	E	1298	1258	9.23
19	E	1023	991	1.36
19	E	1023	991	1.36
20	E	977	947	0.14
20	E	977	947	0.14
21	E	378	366	0.02
21	E	378	366	0.02
22	E	151	146	0.00
22	E	151	146	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.189
C2	0.000	1.506	-0.022
C3	1.304	-0.753	-0.022
C4	-1.304	-0.753	-0.022
H5	0.000	1.759	-1.101
H6	1.524	-0.880	-1.101
H7	-1.524	-0.880	-1.101
H8	-0.894	1.964	0.428
H9	0.894	1.964	0.428
H10	2.148	-0.208	0.428
H11	1.254	-1.756	0.428
H12	-1.254	-1.756	0.428
H13	-2.148	-0.208	0.428

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5205	1.5205	1.5205	2.1812	2.1812	2.1812	2.1711	2.1711	2.1711	2.1711	2.1711	2.1711
C2	1.5205		2.6081	2.6081	1.1078	3.0290	3.0290	1.1008	1.1008	2.7844	3.5235	3.5235	2.7844
C3	1.5205	2.6081		2.6081	3.0290	1.1078	3.0290	3.5235	2.7844	1.1008	1.1008	2.7844	3.5235
C4	1.5205	2.6081	2.6081		3.0290	3.0290	1.1078	2.7844	3.5235	3.5235	2.7844	1.1008	1.1008
H5	2.1812	1.1078	3.0290	3.0290		3.0474	3.0474	1.7827	1.7827	3.2895	4.0334	4.0334	3.2895
H6	2.1812	3.0290	1.1078	3.0290	3.0474		3.0474	4.0334	3.2895	1.7827	1.7827	3.2895	4.0334
H7	2.1812	3.0290	3.0290	1.1078	3.0474	3.0474		3.2895	4.0334	4.0334	3.2895	1.7827	1.7827
H8	2.1711	1.1008	3.5235	2.7844	1.7827	4.0334	3.2895		1.7876	3.7374	4.2955	3.7374	2.5080
H9	2.1711	1.1008	2.7844	3.5235	1.7827	3.2895	4.0334	1.7876		2.5080	3.7374	4.2955	3.7374
H10	2.1711	2.7844	1.1008	3.5235	3.2895	1.7827	4.0334	3.7374	2.5080		1.7876	3.7374	4.2955
H11	2.1711	3.5235	1.1008	2.7844	4.0334	1.7827	3.2895	4.2955	3.7374	1.7876		2.5080	3.7374
H12	2.1711	3.5235	2.7844	1.1008	4.0334	3.2895	1.7827	3.7374	4.2955	3.7374	2.5080		1.7876
H13	2.1711	2.7844	3.5235	1.1008	3.2895	4.0334	1.7827	2.5080	3.7374	4.2955	3.7374	1.7876

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	111.208	C1	C2	H8	110.823
C1	C2	H9	110.823	C1	C3	H6	111.208
C1	C3	H10	110.823	C1	C3	H11	110.823
C1	C4	H7	111.208	C1	C4	H12	110.823
C1	C4	H13	110.823	C2	C1	C3	118.109
C2	C1	C4	118.109	C3	C1	C4	118.109
H5	C2	H8	107.643	H5	C2	H9	107.643
H6	C3	H10	107.643	H6	C3	H11	107.643
H7	C4	H12	107.643	H7	C4	H13	107.643
H8	C2	H9	108.570	H10	C3	H11	108.570
H12	C4	H13	108.570

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

using model chemistry: QCISD/3-21G

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

using model chemistry: QCISD/3-21G

States and conformations

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