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	hartrees
Energy at 0K	-197.080205
Energy at 298.15K	-197.090954
Nuclear repulsion energy	182.109388

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3149	2997	31.97
2	A	3145	2994	32.79
3	A	3141	2990	35.03
4	A	3133	2982	22.17
5	A	3093	2944	25.36
6	A	3082	2934	29.90
7	A	3069	2921	21.02
8	A	3066	2918	33.62
9	A	2978	2834	72.64
10	A	2971	2828	41.04
11	A	2947	2805	51.13
12	A	1517	1443	2.71
13	A	1508	1435	8.40
14	A	1498	1426	4.67
15	A	1493	1421	25.17
16	A	1486	1415	2.05
17	A	1478	1407	3.98
18	A	1470	1400	0.16
19	A	1421	1353	7.04
20	A	1417	1349	1.59
21	A	1407	1339	8.17
22	A	1386	1320	0.49
23	A	1318	1255	1.03
24	A	1283	1222	5.03
25	A	1256	1196	5.23
26	A	1112	1058	1.41
27	A	1081	1028	0.14
28	A	1050	999	6.16
29	A	995	947	0.66
30	A	986	938	1.66
31	A	951	905	0.64
32	A	936	891	0.36
33	A	768	731	1.43
34	A	751	715	2.10
35	A	455	433	0.75
36	A	379	361	0.09
37	A	307	293	2.31
38	A	276	263	0.06
39	A	209	199	1.06
40	A	132	125	0.01
41	A	125	119	0.06
42	A	46	43	0.11

Atom	x (Å)	y (Å)	z (Å)
C1	-0.606	1.477	0.064
H2	0.270	2.005	-0.322
H3	-1.489	1.880	-0.441
H4	-0.697	1.755	1.130
C5	2.057	-0.039	-0.174
H6	2.201	0.925	0.321
H7	2.919	-0.664	0.075
H8	2.068	0.135	-1.254
C9	0.758	-0.715	0.261
H10	0.724	-1.730	-0.155
H11	0.788	-0.857	1.358
C12	-0.507	-0.002	-0.112
C13	-1.773	-0.793	-0.109
H14	-1.628	-1.794	-0.526
H15	-2.167	-0.931	0.914
H16	-2.563	-0.296	-0.681

	C1	H2	H3	H4	C5	H6	H7	H8	C9	H10	H11	C12	C13	H14	H15	H16
C1		1.0936	1.0940	1.1044	3.0739	2.8727	4.1245	3.2702	2.5897	3.4792	3.0104	1.4930	2.5581	3.4779	2.9925	2.7441
H2	1.0936		1.7680	1.7617	2.7186	2.3037	3.7809	2.7568	2.8243	3.7663	3.3581	2.1623	3.4710	4.2521	4.0105	3.6678
H3	1.0940	1.7680		1.7634	4.0408	3.8872	5.1153	4.0449	3.5036	4.2439	3.9883	2.1479	2.7077	3.6775	3.1926	2.4381
H4	1.1044	1.7617	1.7634		3.5358	3.1210	4.4764	3.9942	2.9958	3.9769	3.0130	2.1600	3.0304	4.0258	3.0695	3.3120
C5	3.0739	2.7186	4.0408	3.5358		1.0932	1.0934	1.0941	1.5281	2.1539	2.1511	2.5649	3.9043	4.0974	4.4518	4.6553
H6	2.8727	2.3037	3.8872	3.1210	1.0932		1.7613	1.7679	2.1860	3.0757	2.4995	2.8948	4.3510	4.7726	4.7825	5.0195
H7	4.1245	3.7809	5.1153	4.4764	1.0934	1.7613		1.7685	2.1695	2.4508	2.4949	3.4939	4.6972	4.7236	5.1608	5.5460
H8	3.2702	2.7568	4.0449	3.9942	1.0941	1.7679	1.7685		2.1757	2.5481	3.0732	2.8200	4.1142	4.2324	4.8751	4.6865
C9	2.5897	2.8243	3.5036	2.9958	1.5281	2.1860	2.1695	2.1757		1.0970	1.1067	1.4990	2.5589	2.7342	3.0041	3.4773
H10	3.4792	3.7663	4.2439	3.9769	2.1539	3.0757	2.4508	2.5481	1.0970		1.7477	2.1220	2.6676	2.3821	3.1834	3.6248
H11	3.0104	3.3581	3.9883	3.0130	2.1511	2.4995	2.4949	3.0732	1.1067	1.7477		2.1369	2.9517	3.2038	2.9883	3.9623
C12	1.4930	2.1623	2.1479	2.1600	2.5649	2.8948	3.4939	2.8200	1.4990	2.1220	2.1369		1.4930	2.1544	2.1611	2.1539
C13	2.5581	3.4710	2.7077	3.0304	3.9043	4.3510	4.6972	4.1142	2.5589	2.6676	2.9517	1.4930		1.0947	1.1042	1.0947
H14	3.4779	4.2521	3.6775	4.0258	4.0974	4.7726	4.7236	4.2324	2.7342	2.3821	3.2038	2.1544	1.0947		1.7629	1.7729
H15	2.9925	4.0105	3.1926	3.0695	4.4518	4.7825	5.1608	4.8751	3.0041	3.1834	2.9883	2.1611	1.1042	1.7629		1.7618
H16	2.7441	3.6678	2.4381	3.3120	4.6553	5.0195	5.5460	4.6865	3.4773	3.6248	3.9623	2.1539	1.0947	1.7729	1.7618

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C12	C9	119.894	C1	C12	C13	117.896
H2	C1	H3	107.837	H2	C1	H4	106.544
H2	C1	C12	112.512	H3	C1	H4	106.661
H3	C1	C12	111.320	H4	C1	C12	111.648
C5	C9	H10	109.169	C5	C9	H11	108.394
C5	C9	C12	115.839	H6	C5	H7	107.314
H6	C5	H8	107.847	H6	C5	C9	111.938
H7	C5	H8	107.896	H7	C5	C9	110.608
H8	C5	C9	111.060	C9	C12	C13	117.579
H10	C9	H11	104.951	H10	C9	C12	108.669
H11	C9	C12	109.268	C12	C13	H14	111.808
C12	C13	H15	111.750	C12	C13	H16	111.766
H14	C13	H15	106.582	H14	C13	H16	108.144
H15	C13	H16	106.486

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

using model chemistry: mPW1PW91/6-31+G**

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	-0.791
2	H	0.170
3	H	0.166
4	H	0.171
5	C	-0.649
6	H	0.164
7	H	0.166
8	H	0.174
9	C	-0.209
10	H	0.159
11	H	0.166
12	C	0.414
13	C	-0.602
14	H	0.166
15	H	0.169
16	H	0.167

	x	y	z	Total
	-0.019	-0.018	0.274	0.275
CHELPG
AIM
ESP

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²>	155.696
(<r²>)^1/2	12.478

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

using model chemistry: mPW1PW91/6-31+G**

States and conformations

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