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	hartrees
Energy at 0K	-197.046627
Energy at 298.15K	-197.057302
HF Energy	-197.046627
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3152	2990	41.73
2	A	3148	2986	43.02
3	A	3133	2971	36.43
4	A	3127	2966	24.06
5	A	3096	2936	18.45
6	A	3084	2925	33.89
7	A	3079	2920	24.52
8	A	3070	2912	29.67
9	A	3007	2852	52.92
10	A	2992	2838	44.15
11	A	2984	2831	38.50
12	A	1547	1467	4.22
13	A	1535	1456	3.37
14	A	1531	1452	6.71
15	A	1528	1449	2.82
16	A	1517	1439	9.53
17	A	1514	1436	3.57
18	A	1507	1429	1.91
19	A	1452	1377	1.19
20	A	1443	1369	3.69
21	A	1435	1361	4.64
22	A	1392	1320	0.36
23	A	1354	1285	1.87
24	A	1309	1241	7.74
25	A	1273	1208	1.76
26	A	1100	1044	2.44
27	A	1076	1021	3.78
28	A	1047	993	2.46
29	A	1031	978	1.00
30	A	999	948	1.30
31	A	960	910	0.70
32	A	953	904	0.43
33	A	803	762	2.47
34	A	752	713	1.06
35	A	432	409	1.21
36	A	390	370	0.10
37	A	347	329	1.30
38	A	223	212	0.09
39	A	193	183	1.56
40	A	139	131	0.01
41	A	93	89	0.04
42	A	55	52	0.14

Atom	x (Å)	y (Å)	z (Å)
C1	-0.874	1.437	0.012
H2	-0.004	2.096	-0.089
H3	-1.577	1.679	-0.795
H4	-1.374	1.713	0.957
C5	2.027	-0.040	-0.360
H6	2.058	1.038	-0.551
H7	2.982	-0.325	0.095
H8	1.942	-0.547	-1.326
C9	0.848	-0.410	0.556
H10	0.867	-1.491	0.740
H11	1.008	0.070	1.536
C12	-0.489	-0.009	-0.000
C13	-1.565	-1.031	-0.188
H14	-1.153	-2.006	-0.472
H15	-2.147	-1.189	0.738
H16	-2.284	-0.726	-0.958

	C1	H2	H3	H4	C5	H6	H7	H8	C9	H10	H11	C12	C13	H14	H15	H16
C1		1.0962	1.0973	1.1043	3.2769	3.0124	4.2408	3.6956	2.5827	3.4838	2.7800	1.4966	2.5710	3.4888	3.0070	2.7584
H2	1.0962		1.7736	1.7659	2.9601	2.3633	3.8490	3.5077	2.7241	3.7835	2.7866	2.1624	3.4967	4.2778	4.0083	3.7307
H3	1.0973	1.7736		1.7643	4.0167	3.6990	5.0591	4.1975	3.4736	4.2873	3.8338	2.1598	2.7779	3.7242	3.3017	2.5125
H4	1.1043	1.7659	1.7643		4.0471	3.8094	4.8865	4.6173	3.0993	3.9167	2.9506	2.1603	2.9800	3.9913	3.0113	3.2323
C5	3.2769	2.9601	4.0167	4.0471		1.0953	1.0955	1.0948	1.5384	2.1590	2.1551	2.5425	3.7304	3.7411	4.4666	4.4064
H6	3.0124	2.3633	3.6990	3.8094	1.0953		1.7693	1.7686	2.1879	3.0793	2.5286	2.8091	4.1882	4.4260	4.9300	4.7045
H7	4.2408	3.8490	5.0591	4.8865	1.0955	1.7693		1.7751	2.1854	2.4994	2.4761	3.4873	4.6101	4.4998	5.2409	5.3853
H8	3.6956	3.5077	4.1975	4.6173	1.0948	1.7686	1.7751		2.1811	2.5128	3.0730	2.8211	3.7184	3.5267	4.6250	4.2455
C9	2.5827	2.7241	3.4736	3.0993	1.5384	2.1879	2.1854	2.1811		1.0970	1.1029	1.5024	2.5996	2.7584	3.0996	3.4925
H10	3.4838	3.7835	4.2873	3.9167	2.1590	3.0793	2.4994	2.5128	1.0970		1.7581	2.1413	2.6433	2.4119	3.0295	3.6605
H11	2.7800	2.7866	3.8338	2.9506	2.1551	2.5286	2.4761	3.0730	1.1029	1.7581		2.1462	3.2863	3.6074	3.4890	4.2055
C12	1.4966	2.1624	2.1598	2.1603	2.5425	2.8091	3.4873	2.8211	1.5024	2.1413	2.1462		1.4954	2.1570	2.1642	2.1567
C13	2.5710	3.4967	2.7779	2.9800	3.7304	4.1882	4.6101	3.7184	2.5996	2.6433	3.2863	1.4954		1.0962	1.1047	1.0973
H14	3.4888	4.2778	3.7242	3.9913	3.7411	4.4260	4.4998	3.5267	2.7584	2.4119	3.6074	2.1570	1.0962		1.7667	1.7761
H15	3.0070	4.0083	3.3017	3.0113	4.4666	4.9300	5.2409	4.6250	3.0996	3.0295	3.4890	2.1642	1.1047	1.7667		1.7634
H16	2.7584	3.7307	2.5125	3.2323	4.4064	4.7045	5.3853	4.2455	3.4925	3.6605	4.2055	2.1567	1.0973	1.7761	1.7634

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C12	C9	118.901	C1	C12	C13	118.477
H2	C1	H3	107.917	H2	C1	H4	106.741
H2	C1	C12	112.101	H3	C1	H4	106.524
H3	C1	C12	111.820	H4	C1	C12	111.426
C5	C9	H10	108.857	C5	C9	H11	108.223
C5	C9	C12	113.461	H6	C5	H7	107.729
H6	C5	H8	107.715	H6	C5	C9	111.232
H7	C5	H8	108.283	H7	C5	C9	111.019
H8	C5	C9	110.724	C9	C12	C13	120.265
H10	C9	H11	106.098	H10	C9	C12	109.942
H11	C9	C12	109.980	C12	C13	H14	111.751
C12	C13	H15	111.809	C12	C13	H16	111.659
H14	C13	H15	106.779	H14	C13	H16	108.138
H15	C13	H16	106.411

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

using model chemistry: wB97X-D/6-31G*

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	-0.538
2	H	0.166
3	H	0.166
4	H	0.164
5	C	-0.489
6	H	0.160
7	H	0.160
8	H	0.165
9	C	-0.342
10	H	0.156
11	H	0.156
12	C	0.118
13	C	-0.539
14	H	0.167
15	H	0.164
16	H	0.165

	x	y	z	Total
	-0.081	-0.015	0.168	0.187
CHELPG
AIM
ESP

	x	y	z
x	8.868	-0.025	0.159
y	-0.025	8.038	0.025
z	0.159	0.025	6.862

<r²>	155.381
(<r²>)^1/2	12.465

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

using model chemistry: wB97X-D/6-31G*

States and conformations

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