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	hartrees
Energy at 0K	-157.812298
Energy at 298.15K	-157.820670
Nuclear repulsion energy	125.078652

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3087	2979	46.31
2	A'	3040	2933	40.75
3	A'	3037	2930	19.31
4	A'	2942	2839	70.39
5	A'	2932	2830	33.88
6	A'	1494	1442	1.89
7	A'	1486	1434	12.80
8	A'	1469	1417	2.15
9	A'	1427	1377	1.06
10	A'	1397	1348	1.30
11	A'	1295	1250	7.17
12	A'	1092	1054	0.02
13	A'	1009	974	1.93
14	A'	939	906	0.78
15	A'	757	731	0.57
16	A'	376	363	0.10
17	A'	256	247	2.70
18	A'	121	117	0.00
19	A"	3087	2979	46.69
20	A"	3082	2974	0.05
21	A"	3036	2930	18.89
22	A"	2932	2829	33.76
23	A"	1494	1442	1.88
24	A"	1470	1418	0.14
25	A"	1469	1418	1.99
26	A"	1397	1348	1.29
27	A"	1296	1251	7.19
28	A"	1009	974	1.91
29	A"	970	936	0.00
30	A"	939	906	0.79
31	A"	377	364	0.10
32	A"	130	126	0.00
33	A"	124	120	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.135	0.000
C2	1.488	-0.013	0.000
C3	-0.744	-0.013	1.288
C4	-0.744	-0.013	-1.288
H5	1.803	-1.073	0.000
H6	-0.902	-1.073	1.561
H7	-0.902	-1.073	-1.561
H8	1.942	0.442	-0.888
H9	1.942	0.442	0.888
H10	-0.202	0.441	2.126
H11	-1.740	0.442	1.238
H12	-1.740	0.442	-1.238
H13	-0.202	0.441	-2.126

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.4953	1.4952	1.4952	2.1702	2.1705	2.1705	2.1573	2.1573	2.1571	2.1571	2.1571	2.1571
C2	1.4953		2.5770	2.5770	1.1058	3.0452	3.0452	1.0962	1.0962	2.7531	3.4866	3.4866	2.7531
C3	1.4952	2.5770		2.5769	3.0444	1.1058	3.0443	3.4868	2.7535	1.0962	1.0963	2.7535	3.4868
C4	1.4952	2.5770	2.5769		3.0444	3.0443	1.1058	2.7535	3.4868	3.4868	2.7535	1.0963	1.0962
H5	2.1702	1.1058	3.0444	3.0444		3.1231	3.1231	1.7616	1.7616	3.2907	4.0469	4.0469	3.2907
H6	2.1705	3.0452	1.1058	3.0443	3.1231		3.1219	4.0476	3.2922	1.7616	1.7615	3.2912	4.0467
H7	2.1705	3.0452	3.0443	1.1058	3.1231	3.1219		3.2922	4.0476	4.0467	3.2912	1.7615	1.7616
H8	2.1573	1.0962	3.4868	2.7535	1.7616	4.0476	3.2922		1.7758	3.6983	4.2513	3.6982	2.4754
H9	2.1573	1.0962	2.7535	3.4868	1.7616	3.2922	4.0476	1.7758		2.4754	3.6982	4.2513	3.6983
H10	2.1571	2.7531	1.0962	3.4868	3.2907	1.7616	4.0467	3.6983	2.4754		1.7759	3.6986	4.2516
H11	2.1571	3.4866	1.0963	2.7535	4.0469	1.7615	3.2912	4.2513	3.6982	1.7759		2.4758	3.6986
H12	2.1571	3.4866	2.7535	1.0963	4.0469	3.2912	1.7615	3.6982	4.2513	3.6986	2.4758		1.7759
H13	2.1571	2.7531	3.4868	1.0962	3.2907	4.0467	1.7616	2.4754	3.6983	4.2516	3.6986	1.7759

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	112.237	C1	C2	H8	111.779
C1	C2	H9	111.779	C1	C3	H6	112.263
C1	C3	H10	111.770	C1	C3	H11	111.766
C1	C4	H7	112.263	C1	C4	H12	111.766
C1	C4	H13	111.770	C2	C1	C3	119.027
C2	C1	C4	119.027	C3	C1	C4	119.023
H5	C2	H8	106.261	H5	C2	H9	106.261
H6	C3	H10	106.256	H6	C3	H11	106.253
H7	C4	H12	106.253	H7	C4	H13	106.256
H8	C2	H9	108.185	H10	C3	H11	108.194
H12	C4	H13	108.194

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

using model chemistry: B3LYP/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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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	0.256
2	C	-0.430
3	C	-0.430
4	C	-0.430
5	H	0.115
6	H	0.115
7	H	0.115
8	H	0.115
9	H	0.115
10	H	0.115
11	H	0.115
12	H	0.115
13	H	0.115

<r²>	98.743
(<r²>)^1/2	9.937

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

using model chemistry: B3LYP/6-31G(2df,p)

States and conformations

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