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	hartrees
Energy at 0K	-156.826577
Energy at 298.15K	-156.834946
Nuclear repulsion energy	123.859443

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2971	2955	36.39
2	A₁	2865	2849	79.37
3	A₁	1519	1511	18.26
4	A₁	1439	1431	0.80
5	A₁	1103	1097	1.98
6	A₁	713	709	0.60
7	A₁	237	235	5.18
8	A₂	3007	2991	0.00
9	A₂	1502	1494	0.00
10	A₂	986	981	0.00
11	A₂	146	146	0.00
12	E	3014	2997	46.95
12	E	3014	2997	46.94
13	E	2967	2951	22.18
13	E	2967	2951	22.17
14	E	2855	2839	27.74
14	E	2855	2839	27.74
15	E	1525	1516	3.46
15	E	1525	1516	3.46
16	E	1499	1491	2.31
16	E	1499	1491	2.31
17	E	1411	1403	2.63
17	E	1411	1403	2.63
18	E	1256	1249	12.15
18	E	1256	1249	12.14
19	E	989	984	2.34
19	E	989	984	2.34
20	E	945	940	0.08
20	E	945	940	0.08
21	E	371	369	0.02
21	E	371	369	0.02
22	E	129	128	0.00
22	E	129	128	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.158
C2	0.000	1.504	-0.017
C3	1.303	-0.752	-0.017
C4	-1.303	-0.752	-0.017
H5	0.000	1.794	-1.093
H6	1.554	-0.897	-1.093
H7	-1.554	-0.897	-1.093
H8	-0.897	1.960	0.439
H9	0.897	1.960	0.439
H10	2.146	-0.203	0.439
H11	1.249	-1.757	0.439
H12	-1.249	-1.757	0.439
H13	-2.146	-0.203	0.439

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5142	1.5142	1.5142	2.1871	2.1871	2.1871	2.1740	2.1740	2.1740	2.1740	2.1740	2.1740
C2	1.5142		2.6051	2.6051	1.1148	3.0558	3.0558	1.1046	1.1046	2.7802	3.5217	3.5217	2.7802
C3	1.5142	2.6051		2.6051	3.0558	1.1148	3.0558	3.5217	2.7802	1.1046	1.1046	2.7802	3.5217
C4	1.5142	2.6051	2.6051		3.0558	3.0558	1.1148	2.7802	3.5217	3.5217	2.7802	1.1046	1.1046
H5	2.1871	1.1148	3.0558	3.0558		3.1074	3.1074	1.7831	1.7831	3.3081	4.0641	4.0641	3.3081
H6	2.1871	3.0558	1.1148	3.0558	3.1074		3.1074	4.0641	3.3081	1.7831	1.7831	3.3081	4.0641
H7	2.1871	3.0558	3.0558	1.1148	3.1074	3.1074		3.3081	4.0641	4.0641	3.3081	1.7831	1.7831
H8	2.1740	1.1046	3.5217	2.7802	1.7831	4.0641	3.3081		1.7937	3.7339	4.2923	3.7339	2.4986
H9	2.1740	1.1046	2.7802	3.5217	1.7831	3.3081	4.0641	1.7937		2.4986	3.7339	4.2923	3.7339
H10	2.1740	2.7802	1.1046	3.5217	3.3081	1.7831	4.0641	3.7339	2.4986		1.7937	3.7339	4.2923
H11	2.1740	3.5217	1.1046	2.7802	4.0641	1.7831	3.3081	4.2923	3.7339	1.7937		2.4986	3.7339
H12	2.1740	3.5217	2.7802	1.1046	4.0641	3.3081	1.7831	3.7339	4.2923	3.7339	2.4986		1.7937
H13	2.1740	2.7802	3.5217	1.1046	3.3081	4.0641	1.7831	2.4986	3.7339	4.2923	3.7339	1.7937

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	111.697	C1	C2	H8	111.268
C1	C2	H9	111.268	C1	C3	H6	111.697
C1	C3	H10	111.269	C1	C3	H11	111.268
C1	C4	H7	111.697	C1	C4	H12	111.268
C1	C4	H13	111.269	C2	C1	C3	118.690
C2	C1	C4	118.690	C3	C1	C4	118.690
H5	C2	H8	106.913	H5	C2	H9	106.913
H6	C3	H10	106.913	H6	C3	H11	106.913
H7	C4	H12	106.913	H7	C4	H13	106.913
H8	C2	H9	108.564	H10	C3	H11	108.564
H12	C4	H13	108.564

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

using model chemistry: BLYP/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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Number	Element	Mulliken
1	C	0.065
2	C	-0.556
3	C	-0.556
4	C	-0.556
5	H	0.177
6	H	0.177
7	H	0.177
8	H	0.179
9	H	0.179
10	H	0.179
11	H	0.179
12	H	0.179
13	H	0.179

<r²>	100.274
(<r²>)^1/2	10.014

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

using model chemistry: BLYP/3-21G

States and conformations

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