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	hartrees
Energy at 0K	-197.097583
Energy at 298.15K	-197.108379
HF Energy	-197.097583
Nuclear repulsion energy	181.742071

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3126	2990	50.07
2	A	3123	2987	41.45
3	A	3113	2978	34.87
4	A	3105	2970	25.27
5	A	3076	2942	16.86
6	A	3064	2931	33.51
7	A	3057	2924	26.76
8	A	3047	2914	32.49
9	A	2979	2850	61.79
10	A	2967	2838	47.72
11	A	2960	2831	40.92
12	A	1516	1450	5.82
13	A	1503	1438	5.09
14	A	1498	1433	5.42
15	A	1496	1431	4.77
16	A	1487	1422	13.52
17	A	1481	1416	3.03
18	A	1476	1412	2.11
19	A	1419	1357	1.40
20	A	1413	1352	6.26
21	A	1404	1343	7.39
22	A	1372	1312	0.55
23	A	1336	1277	1.02
24	A	1292	1236	5.69
25	A	1258	1203	1.69
26	A	1088	1041	1.96
27	A	1065	1018	3.38
28	A	1038	993	3.05
29	A	1015	971	0.61
30	A	987	944	1.27
31	A	949	907	0.36
32	A	938	898	0.65
33	A	797	762	2.36
34	A	748	716	1.40
35	A	434	415	1.16
36	A	388	371	0.11
37	A	349	334	1.43
38	A	228	219	0.14
39	A	199	190	1.64
40	A	146	140	0.00
41	A	118	113	0.03
42	A	69	66	0.13

Atom	x (Å)	y (Å)	z (Å)
C1	-0.869	1.435	0.013
H2	0.001	2.091	-0.088
H3	-1.572	1.680	-0.791
H4	-1.366	1.708	0.959
C5	2.026	-0.040	-0.357
H6	2.058	1.036	-0.544
H7	2.977	-0.328	0.098
H8	1.942	-0.544	-1.324
C9	0.844	-0.412	0.553
H10	0.860	-1.492	0.734
H11	0.999	0.066	1.533
C12	-0.489	-0.009	-0.003
C13	-1.565	-1.027	-0.188
H14	-1.156	-2.001	-0.473
H15	-2.142	-1.181	0.740
H16	-2.284	-0.719	-0.954

	C1	H2	H3	H4	C5	H6	H7	H8	C9	H10	H11	C12	C13	H14	H15	H16
C1		1.0940	1.0952	1.1028	3.2703	3.0059	4.2324	3.6886	2.5765	3.4752	2.7705	1.4936	2.5661	3.4818	2.9990	2.7526
H2	1.0940		1.7710	1.7639	2.9519	2.3558	3.8399	3.4979	2.7174	3.7745	2.7791	2.1577	3.4898	4.2691	3.9977	3.7235
H3	1.0952	1.7710		1.7623	4.0109	3.6942	5.0513	4.1921	3.4664	4.2773	3.8227	2.1552	2.7726	3.7171	3.2942	2.5072
H4	1.1028	1.7639	1.7623		4.0361	3.7987	4.8733	4.6067	3.0888	3.9039	2.9355	2.1543	2.9715	3.9805	2.9991	3.2234
C5	3.2703	2.9519	4.0109	4.0361		1.0933	1.0936	1.0929	1.5370	2.1577	2.1535	2.5395	3.7273	3.7390	4.4580	4.4034
H6	3.0059	2.3558	3.6942	3.7987	1.0933		1.7663	1.7659	2.1848	3.0755	2.5251	2.8053	4.1839	4.4224	4.9196	4.7010
H7	4.2324	3.8399	5.0513	4.8733	1.0936	1.7663		1.7720	2.1830	2.4985	2.4755	3.4824	4.6045	4.4956	5.2296	5.3798
H8	3.6886	3.4979	4.1921	4.6067	1.0929	1.7659	1.7720		2.1781	2.5106	3.0693	2.8177	3.7178	3.5278	4.6199	4.2458
C9	2.5765	2.7174	3.4664	3.0888	1.5370	2.1848	2.1830	2.1781		1.0950	1.1012	1.4992	2.5939	2.7526	3.0892	3.4856
H10	3.4752	3.7745	4.2773	3.9039	2.1577	3.0755	2.4985	2.5106	1.0950		1.7560	2.1356	2.6352	2.4042	3.0180	3.6512
H11	2.7705	2.7791	3.8227	2.9355	2.1535	2.5251	2.4755	3.0693	1.1012	1.7560		2.1396	3.2750	3.5969	3.4713	4.1927
C12	1.4936	2.1577	2.1552	2.1543	2.5395	2.8053	3.4824	2.8177	1.4992	2.1356	2.1396		1.4924	2.1524	2.1584	2.1520
C13	2.5661	3.4898	2.7726	2.9715	3.7273	4.1839	4.6045	3.7178	2.5939	2.6352	3.2750	1.4924		1.0941	1.1032	1.0952
H14	3.4818	4.2691	3.7171	3.9805	3.7390	4.4224	4.4956	3.5278	2.7526	2.4042	3.5969	2.1524	1.0941		1.7646	1.7738
H15	2.9990	3.9977	3.2942	2.9991	4.4580	4.9196	5.2296	4.6199	3.0892	3.0180	3.4713	2.1584	1.1032	1.7646		1.7615
H16	2.7526	3.7235	2.5072	3.2234	4.4034	4.7010	5.3798	4.2458	3.4856	3.6512	4.1927	2.1520	1.0952	1.7738	1.7615

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C12	C9	118.841	C1	C12	C13	118.492
H2	C1	H3	107.993	H2	C1	H4	106.822
H2	C1	C12	112.073	H3	C1	H4	106.604
H3	C1	C12	111.793	H4	C1	C12	111.259
C5	C9	H10	108.971	C5	C9	H11	108.292
C5	C9	C12	113.518	H6	C5	H7	107.736
H6	C5	H8	107.745	H6	C5	C9	111.204
H7	C5	H8	108.276	H7	C5	C9	111.045
H8	C5	C9	110.698	C9	C12	C13	120.233
H10	C9	H11	106.172	H10	C9	C12	109.833
H11	C9	C12	109.782	C12	C13	H14	111.721
C12	C13	H15	111.643	C12	C13	H16	111.618
H14	C13	H15	106.851	H14	C13	H16	108.232
H15	C13	H16	106.497

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

using model chemistry: wB97X-D/6-311G**

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	-0.281
2	H	0.114
3	H	0.120
4	H	0.117
5	C	-0.305
6	H	0.110
7	H	0.114
8	H	0.116
9	C	-0.243
10	H	0.118
11	H	0.120
12	C	-0.163
13	C	-0.292
14	H	0.120
15	H	0.117
16	H	0.116

	x	y	z	Total
	-0.089	-0.022	0.184	0.205
CHELPG
AIM
ESP

	x	y	z
x	9.755	0.011	0.084
y	0.011	8.803	0.016
z	0.084	0.016	7.577

<r²>	155.426
(<r²>)^1/2	12.467

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

using model chemistry: wB97X-D/6-311G**

States and conformations

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