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	hartrees
Energy at 0K	-195.917694
Energy at 298.15K	-195.928473
HF Energy	-195.917694
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3076	3023	46.41
2	A	3063	3011	44.13
3	A	3045	2993	42.37
4	A	3041	2990	20.50
5	A	3018	2967	13.95
6	A	2996	2945	47.34
7	A	2994	2943	18.94
8	A	2992	2941	30.74
9	A	2976	2925	29.81
10	A	2903	2854	51.73
11	A	2896	2847	23.77
12	A	1540	1514	0.85
13	A	1538	1512	5.09
14	A	1536	1510	8.24
15	A	1525	1499	15.45
16	A	1518	1492	2.75
17	A	1506	1481	2.70
18	A	1506	1480	1.39
19	A	1438	1414	5.14
20	A	1418	1393	5.21
21	A	1415	1391	2.75
22	A	1347	1324	4.32
23	A	1331	1308	0.34
24	A	1276	1254	9.74
25	A	1235	1214	1.58
26	A	1096	1077	4.67
27	A	1055	1037	0.98
28	A	1051	1033	10.58
29	A	995	978	1.39
30	A	974	957	0.29
31	A	960	944	0.77
32	A	892	876	0.53
33	A	802	789	3.61
34	A	713	701	0.45
35	A	452	445	4.12
36	A	395	388	0.04
37	A	355	349	1.48
38	A	223	220	0.00
39	A	185	182	2.45
40	A	145	142	0.00
41	A	130	127	0.05
42	A	70	69	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	-1.160	1.293	-0.151
H2	-0.793	2.146	0.440
H3	-0.919	1.500	-1.216
H4	-2.260	1.258	-0.074
C5	1.863	-0.000	-0.505
H6	1.681	0.893	-1.121
H7	2.916	-0.000	-0.186
H8	1.681	-0.893	-1.121
C9	0.905	-0.000	0.733
H10	1.122	-0.893	1.344
H11	1.122	0.892	1.345
C12	-0.542	0.000	0.315
C13	-1.161	-1.292	-0.152
H14	-0.793	-2.146	0.439
H15	-2.260	-1.258	-0.074
H16	-0.920	-1.500	-1.216

	C1	H2	H3	H4	C5	H6	H7	H8	C9	H10	H11	C12	C13	H14	H15	H16
C1		1.1017	1.1108	1.1025	3.3069	3.0287	4.2770	3.7135	2.5925	3.4962	2.7588	1.5068	2.5852	3.5088	2.7784	2.9980
H2	1.1017		1.7816	1.7904	3.5427	3.1818	4.3307	4.2180	2.7526	3.7041	2.4618	2.1646	3.5088	4.2929	3.7424	4.0064
H3	1.1108	1.7816		1.7773	3.2393	2.6717	4.2452	3.5348	3.0622	4.0553	3.3307	2.1758	2.9981	4.0065	3.2721	2.9996
H4	1.1025	1.7904	1.7773		4.3316	4.0936	5.3279	4.6099	3.5002	4.2515	3.6859	2.1641	2.7783	3.7424	2.5159	3.2717
C5	3.3069	3.5427	3.2393	4.3316		1.0996	1.1010	1.0996	1.5658	2.1832	2.1832	2.5411	3.3073	3.5431	4.3319	3.2398
H6	3.0287	3.1818	2.6717	4.0936	1.0996		1.7881	1.7860	2.1994	3.0946	2.5278	2.7931	3.7138	4.2183	4.6102	3.5354
H7	4.2770	4.3307	4.2452	5.3279	1.1010	1.7881		1.7882	2.2114	2.5213	2.5212	3.4948	4.2773	4.3310	5.3282	4.2457
H8	3.7135	4.2180	3.5348	4.6099	1.0996	1.7860	1.7882		2.1994	2.5279	3.0946	2.7932	3.0292	3.1824	4.0941	2.6724
C9	2.5925	2.7526	3.0622	3.5002	1.5658	2.1994	2.2114	2.1994		1.1030	1.1030	1.5068	2.5925	2.7526	3.5002	3.0624
H10	3.4962	3.7041	4.0553	4.2515	2.1832	3.0946	2.5213	2.5279	1.1030		1.7843	2.1513	2.7587	2.4617	3.6858	3.3307
H11	2.7588	2.4618	3.3307	3.6859	2.1832	2.5278	2.5212	3.0946	1.1030	1.7843		2.1512	3.4962	3.7040	4.2514	4.0554
C12	1.5068	2.1646	2.1758	2.1641	2.5411	2.7931	3.4948	2.7932	1.5068	2.1513	2.1512		1.5068	2.1646	2.1641	2.1758
C13	2.5852	3.5088	2.9981	2.7783	3.3073	3.7138	4.2773	3.0292	2.5925	2.7587	3.4962	1.5068		1.1017	1.1025	1.1108
H14	3.5088	4.2929	4.0065	3.7424	3.5431	4.2183	4.3310	3.1824	2.7526	2.4617	3.7040	2.1646	1.1017		1.7904	1.7816
H15	2.7784	3.7424	3.2721	2.5159	4.3319	4.6102	5.3282	4.0941	3.5002	3.6858	4.2514	2.1641	1.1025	1.7904		1.7773
H16	2.9980	4.0064	2.9996	3.2717	3.2398	3.5354	4.2457	2.6724	3.0624	3.3307	4.0554	2.1758	1.1108	1.7816	1.7773

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C12	C9	118.750	C1	C12	C13	118.483
H2	C1	H3	108.220	H2	C1	H4	107.113
H2	C1	C12	111.663	H3	C1	H4	106.849
H3	C1	C12	111.494	H4	C1	C12	111.264
C5	C9	H10	109.052	C5	C9	H11	108.420
C5	C9	C12	112.450	H6	C5	H7	108.169
H6	C5	H8	108.031	H6	C5	C9	110.679
H7	C5	H8	108.656	H7	C5	C9	110.946
H8	C5	C9	110.271	C9	C12	C13	120.422
H10	C9	H11	106.722	H10	C9	C12	109.910
H11	C9	C12	110.108	C12	C13	H14	111.500
C12	C13	H15	111.662	C12	C13	H16	111.305
H14	C13	H15	107.097	H14	C13	H16	108.380
H15	C13	H16	106.661

All results from a given calculation for C₅H₁₁ (2-Methylbut-2-yl radical)

using model chemistry: B97D3/3-21G

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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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	-0.610
2	H	0.199
3	H	0.196
4	H	0.200
5	C	-0.569
6	H	0.197
7	H	0.192
8	H	0.197
9	C	-0.442
10	H	0.197
11	H	0.197
12	C	0.061
13	C	-0.610
14	H	0.199
15	H	0.200
16	H	0.196

	x	y	z	Total
	0.102	0.000	-0.318	0.334
CHELPG
AIM
ESP

	x	y	z
x	8.469	0.000	0.348
y	0.000	7.876	0.000
z	0.348	0.000	6.616

<r²>	149.955
(<r²>)^1/2	12.246

All results from a given calculation for C5H11 (2-Methylbut-2-yl radical)

using model chemistry: B97D3/3-21G

States and conformations

All results from a given calculation for C₅H₁₁ (2-Methylbut-2-yl radical)