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	hartrees
Energy at 0K	-157.826282
Energy at 298.15K	-157.834629
HF Energy	-157.826282
Nuclear repulsion energy	124.951289

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3040	2934	49.46
2	A₁	2945	2842	72.23
3	A₁	1499	1447	11.93
4	A₁	1431	1380	0.77
5	A₁	1089	1051	0.01
6	A₁	754	728	0.54
7	A₁	252	244	3.04
8	A₂	3084	2976	0.00
9	A₂	1482	1430	0.00
10	A₂	964	930	0.00
11	A₂	130	125	0.00
12	E	3088	2980	52.19
12	E	3088	2980	52.18
13	E	3038	2932	22.11
13	E	3038	2932	22.11
14	E	2936	2833	37.60
14	E	2936	2833	37.60
15	E	1506	1453	1.76
15	E	1506	1453	1.76
16	E	1481	1429	1.76
16	E	1481	1429	1.76
17	E	1400	1351	0.80
17	E	1400	1351	0.80
18	E	1294	1249	7.27
18	E	1294	1249	7.27
19	E	1008	973	1.63
19	E	1008	973	1.63
20	E	934	901	0.78
20	E	934	901	0.78
21	E	364	351	0.13
21	E	364	351	0.13
22	E	125	121	0.00
22	E	125	121	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.142
C2	0.000	1.490	-0.014
C3	1.290	-0.745	-0.014
C4	-1.290	-0.745	-0.014
H5	0.000	1.797	-1.077
H6	1.556	-0.898	-1.077
H7	-1.556	-0.898	-1.077
H8	-0.888	1.944	0.440
H9	0.888	1.944	0.440
H10	2.128	-0.203	0.440
H11	1.239	-1.741	0.440
H12	-1.239	-1.741	0.440
H13	-2.128	-0.203	0.440

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.4977	1.4977	1.4977	2.1711	2.1711	2.1711	2.1581	2.1581	2.1581	2.1581	2.1581	2.1581
C2	1.4977		2.5799	2.5799	1.1057	3.0418	3.0418	1.0965	1.0965	2.7563	3.4902	3.4902	2.7563
C3	1.4977	2.5799		2.5799	3.0418	1.1057	3.0418	3.4902	2.7563	1.0965	1.0965	2.7563	3.4902
C4	1.4977	2.5799	2.5799		3.0418	3.0418	1.1057	2.7563	3.4902	3.4902	2.7563	1.0965	1.0965
H5	2.1711	1.1057	3.0418	3.0418		3.1125	3.1125	1.7637	1.7637	3.2902	4.0442	4.0442	3.2902
H6	2.1711	3.0418	1.1057	3.0418	3.1125		3.1125	4.0442	3.2902	1.7637	1.7637	3.2902	4.0442
H7	2.1711	3.0418	3.0418	1.1057	3.1125	3.1125		3.2902	4.0442	4.0442	3.2902	1.7637	1.7637
H8	2.1581	1.0965	3.4902	2.7563	1.7637	4.0442	3.2902		1.7769	3.7021	4.2555	3.7021	2.4786
H9	2.1581	1.0965	2.7563	3.4902	1.7637	3.2902	4.0442	1.7769		2.4786	3.7021	4.2555	3.7021
H10	2.1581	2.7563	1.0965	3.4902	3.2902	1.7637	4.0442	3.7021	2.4786		1.7769	3.7021	4.2555
H11	2.1581	3.4902	1.0965	2.7563	4.0442	1.7637	3.2902	4.2555	3.7021	1.7769		2.4786	3.7021
H12	2.1581	3.4902	2.7563	1.0965	4.0442	3.2902	1.7637	3.7021	4.2555	3.7021	2.4786		1.7769
H13	2.1581	2.7563	3.4902	1.0965	3.2902	4.0442	1.7637	2.4786	3.7021	4.2555	3.7021	1.7769

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	112.140	C1	C2	H8	111.650
C1	C2	H9	111.650	C1	C3	H6	112.140
C1	C3	H10	111.650	C1	C3	H11	111.650
C1	C4	H7	112.140	C1	C4	H12	111.650
C1	C4	H13	111.650	C2	C1	C3	118.924
C2	C1	C4	118.924	C3	C1	C4	118.924
H5	C2	H8	106.426	H5	C2	H9	106.426
H6	C3	H10	106.426	H6	C3	H11	106.426
H7	C4	H12	106.426	H7	C4	H13	106.426
H8	C2	H9	108.241	H10	C3	H11	108.241
H12	C4	H13	108.241

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

using model chemistry: TPSSh/6-31G(2df,p)

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: TPSSh/6-31G(2df,p)

States and conformations

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