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	hartrees
Energy at 0K	-156.732651
Energy at 298.15K	-156.741408
HF Energy	-156.732651
Nuclear repulsion energy	125.627447

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3215	2908	68.67
2	A	3215	2908	68.67
3	A	3207	2901	0.00
4	A	3181	2877	55.04
5	A	3174	2871	22.97
6	A	3174	2871	22.97
7	A	3094	2799	98.79
8	A	3085	2791	29.62
9	A	3085	2791	29.62
10	A	1613	1459	17.25
11	A	1608	1454	3.35
12	A	1608	1454	3.35
13	A	1593	1441	1.85
14	A	1593	1441	1.85
15	A	1587	1436	0.00
16	A	1545	1398	2.21
17	A	1522	1377	3.52
18	A	1522	1377	3.52
19	A	1378	1246	5.20
20	A	1378	1246	5.20
21	A	1197	1082	1.27
22	A	1077	975	1.48
23	A	1077	975	1.48
24	A	1044	944	0.00
25	A	1011	915	0.04
26	A	1011	915	0.04
27	A	793	718	1.49
28	A	396	359	0.11
29	A	396	359	0.11
30	A	303	274	2.78
31	A	165	149	0.02
32	A	165	149	0.02
33	A	142	128	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.202
C2	-1.483	-0.000	-0.022
C3	0.742	1.284	-0.022
C4	0.742	-1.284	-0.022
H5	-1.722	-0.000	-1.088
H6	0.861	1.492	-1.088
H7	0.861	-1.492	-1.088
H8	-1.950	-0.878	0.409
H9	-1.950	0.878	0.409
H10	0.215	2.128	0.409
H11	1.735	1.250	0.409
H12	1.735	-1.250	0.409
H13	0.215	-2.128	0.409

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.4999	1.4999	1.4999	2.1517	2.1517	2.1517	2.1484	2.1484	2.1484	2.1484	2.1484	2.1484
C2	1.4999		2.5687	2.5687	1.0919	2.9757	2.9757	1.0840	1.0840	2.7560	3.4793	3.4793	2.7560
C3	1.4999	2.5687		2.5687	2.9757	1.0919	2.9757	3.4793	2.7560	1.0840	1.0840	2.7560	3.4793
C4	1.4999	2.5687	2.5687		2.9757	2.9757	1.0919	2.7560	3.4793	3.4793	2.7560	1.0840	1.0840
H5	2.1517	1.0919	2.9757	2.9757		2.9831	2.9831	1.7505	1.7505	3.2435	3.9696	3.9696	3.2435
H6	2.1517	2.9757	1.0919	2.9757	2.9831		2.9831	3.9696	3.2435	1.7505	1.7505	3.2435	3.9696
H7	2.1517	2.9757	2.9757	1.0919	2.9831	2.9831		3.2435	3.9696	3.9696	3.2435	1.7505	1.7505
H8	2.1484	1.0840	3.4793	2.7560	1.7505	3.9696	3.2435		1.7556	3.7038	4.2552	3.7038	2.4995
H9	2.1484	1.0840	2.7560	3.4793	1.7505	3.2435	3.9696	1.7556		2.4995	3.7038	4.2552	3.7038
H10	2.1484	2.7560	1.0840	3.4793	3.2435	1.7505	3.9696	3.7038	2.4995		1.7556	3.7038	4.2552
H11	2.1484	3.4793	1.0840	2.7560	3.9696	1.7505	3.2435	4.2552	3.7038	1.7556		2.4995	3.7038
H12	2.1484	3.4793	2.7560	1.0840	3.9696	3.2435	1.7505	3.7038	4.2552	3.7038	2.4995		1.7556
H13	2.1484	2.7560	3.4793	1.0840	3.2435	3.9696	1.7505	2.4995	3.7038	4.2552	3.7038	1.7556

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	111.261	C1	C2	H8	111.483
C1	C2	H9	111.483	C1	C3	H6	111.261
C1	C3	H10	111.483	C1	C3	H11	111.483
C1	C4	H7	111.261	C1	C4	H12	111.483
C1	C4	H13	111.483	C2	C1	C3	117.802
C2	C1	C4	117.802	C3	C1	C4	117.802
H5	C2	H8	107.120	H5	C2	H9	107.120
H6	C3	H10	107.120	H6	C3	H11	107.120
H7	C4	H12	107.120	H7	C4	H13	107.120
H8	C2	H9	108.154	H10	C3	H11	108.154
H12	C4	H13	108.154

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

using model chemistry: HF/daug-cc-pVTZ

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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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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Number	Element	Mulliken
1	C	1.186
2	C	-1.473
3	C	-1.473
4	C	-1.473
5	H	0.335
6	H	0.335
7	H	0.335
8	H	0.372
9	H	0.372
10	H	0.372
11	H	0.372
12	H	0.372
13	H	0.372

<r²>	98.194
(<r²>)^1/2	9.909

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

using model chemistry: HF/daug-cc-pVTZ

States and conformations

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