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	hartrees
Energy at 0K	-197.050047
Energy at 298.15K
HF Energy	-197.050047
Nuclear repulsion energy	181.536994

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3040	3000	47.65
2	A	3030	2991	54.18
3	A	3018	2978	47.04
4	A	3015	2976	18.28
5	A	2973	2935	24.46
6	A	2968	2930	47.28
7	A	2966	2927	17.14
8	A	2962	2924	43.23
9	A	2928	2890	61.64
10	A	2869	2832	88.38
11	A	2862	2825	53.22
12	A	1476	1457	2.49
13	A	1467	1448	6.18
14	A	1464	1445	3.23
15	A	1458	1439	2.66
16	A	1446	1427	2.23
17	A	1444	1426	8.65
18	A	1439	1420	0.83
19	A	1385	1367	0.53
20	A	1370	1353	1.44
21	A	1364	1347	2.38
22	A	1320	1303	1.88
23	A	1304	1287	0.78
24	A	1258	1242	5.69
25	A	1224	1208	1.02
26	A	1042	1029	4.82
27	A	1030	1017	0.45
28	A	998	985	0.90
29	A	985	972	1.44
30	A	961	949	0.85
31	A	922	910	0.69
32	A	907	896	0.03
33	A	773	763	2.21
34	A	724	715	0.69
35	A	413	408	0.77
36	A	386	381	0.14
37	A	345	341	1.07
38	A	221	218	0.02
39	A	158	156	1.24
40	A	76	75	0.03
41	A	34	33	0.04
42	A	18i	18i	0.02

Atom	x (Å)	y (Å)	z (Å)
C1	-1.119	1.343	-0.089
H2	-0.365	2.125	-0.245
H3	-1.817	1.371	-0.936
H4	-1.701	1.644	0.802
C5	1.989	-0.016	-0.417
H6	1.928	0.935	-0.956
H7	2.986	-0.088	0.034
H8	1.887	-0.823	-1.151
C9	0.881	-0.111	0.656
H10	0.992	-1.063	1.193
H11	1.046	0.686	1.397
C12	-0.496	-0.002	0.079
C13	-1.311	-1.229	-0.150
H14	-0.682	-2.104	-0.352
H15	-1.931	-1.487	0.731
H16	-2.008	-1.109	-0.989

	C1	H2	H3	H4	C5	H6	H7	H8	C9	H10	H11	C12	C13	H14	H15	H16
C1		1.0967	1.0976	1.1067	3.4080	3.1935	4.3486	3.8542	2.5821	3.4479	2.7069	1.4917	2.5802	3.4848	3.0564	2.7600
H2	1.0967		1.7754	1.7641	3.1874	2.6798	4.0258	3.8193	2.7137	3.7514	2.5999	2.1552	3.4863	4.2424	4.0556	3.7035
H3	1.0976	1.7754		1.7631	4.0840	3.7698	5.1122	4.3104	3.4650	4.2830	3.7560	2.1585	2.7630	3.7021	3.3103	2.4885
H4	1.1067	1.7641	1.7631		4.2265	4.0945	5.0556	4.7727	3.1252	3.8383	2.9696	2.1646	3.0518	4.0522	3.1402	3.2994
C5	3.4080	3.1874	4.0840	4.2265		1.0952	1.0965	1.0953	1.5461	2.1641	2.1625	2.5339	3.5265	3.3908	4.3412	4.1837
H6	3.1935	2.6798	3.7698	4.0945	1.0952		1.7741	1.7692	2.1888	3.0802	2.5259	2.7967	3.9781	4.0510	4.8579	4.4355
H7	4.3486	4.0258	5.1122	5.0556	1.0965	1.7741		1.7754	2.1954	2.5040	2.4943	3.4829	4.4500	4.2032	5.1590	5.1995
H8	3.8542	3.8193	4.3104	4.7727	1.0953	1.7692	1.7754		2.1879	2.5209	3.0789	2.8044	3.3761	2.9798	4.3079	3.9095
C9	2.5821	2.7137	3.4650	3.1252	1.5461	2.1888	2.1954	2.1879		1.0986	1.1007	1.4965	2.5895	2.7260	3.1309	3.4716
H10	3.4479	3.7514	4.2830	3.8383	2.1641	3.0802	2.5040	2.5209	1.0986		1.7615	2.1403	2.6714	2.5047	2.9892	3.7105
H11	2.7069	2.5999	3.7560	2.9696	2.1625	2.5259	2.4943	3.0789	1.1007	1.7615		2.1420	3.4085	3.7189	3.7451	4.2718
C12	1.4917	2.1552	2.1585	2.1646	2.5339	2.7967	3.4829	2.8044	1.4965	2.1403	2.1420		1.4913	2.1541	2.1657	2.1578
C13	2.5802	3.4863	2.7630	3.0518	3.5265	3.9781	4.4500	3.3761	2.5895	2.6714	3.4085	1.4913		1.0968	1.1069	1.0977
H14	3.4848	4.2424	3.7021	4.0522	3.3908	4.0510	4.2032	2.9798	2.7260	2.5047	3.7189	2.1541	1.0968		1.7643	1.7763
H15	3.0564	4.0556	3.3103	3.1402	4.3412	4.8579	5.1590	4.3079	3.1309	2.9892	3.7451	2.1657	1.1069	1.7643		1.7625
H16	2.7600	3.7035	2.4885	3.2994	4.1837	4.4355	5.1995	3.9095	3.4716	3.7105	4.2718	2.1578	1.0977	1.7763	1.7625

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C12	C9	118.972	C1	C12	C13	118.542
H2	C1	H3	107.980	H2	C1	H4	106.677
H2	C1	C12	112.185	H3	C1	H4	106.405
H3	C1	C12	111.865	H4	C1	C12	111.404
C5	C9	H10	108.992	C5	C9	H11	108.258
C5	C9	C12	113.495	H6	C5	H7	107.749
H6	C5	H8	107.664	H6	C5	C9	111.244
H7	C5	H8	108.225	H7	C5	C9	111.130
H8	C5	C9	110.685	C9	C12	C13	120.335
H10	C9	H11	106.067	H10	C9	C12	109.805
H11	C9	C12	109.945	C12	C13	H14	111.836
C12	C13	H15	111.838	C12	C13	H16	111.707
H14	C13	H15	106.677	H14	C13	H16	108.211
H15	C13	H16	106.262

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

using model chemistry: B97D3/6-311+G(3df,2p)

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	-0.386
2	H	0.106
3	H	0.108
4	H	0.123
5	C	-0.471
6	H	0.123
7	H	0.116
8	H	0.127
9	C	-0.136
10	H	0.100
11	H	0.107
12	C	0.123
13	C	-0.379
14	H	0.109
15	H	0.121
16	H	0.107

	x	y	z	Total
	-0.060	-0.008	0.091	0.109
CHELPG
AIM
ESP

	x	y	z
x	11.598	0.013	0.090
y	0.013	10.209	0.012
z	0.090	0.012	8.844

<r²>	155.054
(<r²>)^1/2	12.452

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

using model chemistry: B97D3/6-311+G(3df,2p)

States and conformations

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