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	hartrees
Energy at 0K	-197.047850
Energy at 298.15K	-197.058482
Nuclear repulsion energy	181.482155

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3128	3019	30.78
2	A	3125	3015	27.64
3	A	3120	3011	30.38
4	A	3111	3003	21.30
5	A	3069	2962	22.90
6	A	3058	2951	27.81
7	A	3048	2941	19.00
8	A	3043	2936	31.55
9	A	2952	2849	64.60
10	A	2945	2842	38.11
11	A	2922	2820	43.68
12	A	1477	1425	2.74
13	A	1468	1417	4.65
14	A	1461	1410	3.73
15	A	1451	1400	16.73
16	A	1449	1398	2.25
17	A	1438	1388	3.07
18	A	1433	1383	0.75
19	A	1391	1343	2.75
20	A	1386	1338	2.73
21	A	1378	1329	3.70
22	A	1362	1314	0.45
23	A	1303	1258	1.16
24	A	1265	1221	7.56
25	A	1244	1200	5.30
26	A	1090	1052	0.66
27	A	1070	1033	0.04
28	A	1039	1003	6.38
29	A	979	944	1.39
30	A	969	935	1.77
31	A	942	909	0.59
32	A	918	885	0.50
33	A	763	737	1.93
34	A	747	721	1.54
35	A	449	433	0.83
36	A	373	360	0.06
37	A	309	298	1.85
38	A	263	254	0.09
39	A	206	199	1.00
40	A	120	116	0.00
41	A	112	108	0.06
42	A	33	32	0.07

Atom	x (Å)	y (Å)	z (Å)
C1	-0.634	1.478	0.065
H2	0.255	2.021	-0.294
H3	-1.509	1.868	-0.478
H4	-0.769	1.769	1.130
C5	2.061	-0.037	-0.197
H6	2.211	0.963	0.241
H7	2.936	-0.646	0.077
H8	2.058	0.075	-1.294
C9	0.769	-0.692	0.293
H10	0.731	-1.735	-0.070
H11	0.820	-0.781	1.404
C12	-0.506	-0.002	-0.093
C13	-1.759	-0.816	-0.126
H14	-1.586	-1.821	-0.545
H15	-2.180	-0.970	0.892
H16	-2.551	-0.328	-0.717

	C1	H2	H3	H4	C5	H6	H7	H8	C9	H10	H11	C12	C13	H14	H15	H16
C1		1.1014	1.1020	1.1127	3.1019	2.8958	4.1536	3.3254	2.5942	3.4929	3.0011	1.4940	2.5618	3.4870	3.0115	2.7472
H2	1.1014		1.7802	1.7719	2.7396	2.2872	3.8001	2.8351	2.8236	3.7925	3.3246	2.1712	3.4829	4.2674	4.0354	3.6834
H3	1.1020	1.7802		1.7739	4.0561	3.8954	5.1371	4.0750	3.5133	4.2621	3.9980	2.1570	2.7183	3.6900	3.2224	2.4418
H4	1.1127	1.7719	1.7739		3.6094	3.2121	4.5459	4.0908	3.0205	3.9957	3.0166	2.1687	3.0394	4.0448	3.0905	3.3143
C5	3.1019	2.7396	4.0561	3.6094		1.1013	1.1012	1.1021	1.5291	2.1604	2.1579	2.5694	3.8988	4.0747	4.4772	4.6500
H6	2.8958	2.2872	3.8954	3.2121	1.1013		1.7723	1.7788	2.1952	3.0921	2.5155	2.9024	4.3649	4.7727	4.8416	5.0253
H7	4.1536	3.8001	5.1371	4.5459	1.1012	1.7723		1.7805	2.1778	2.4633	2.5011	3.5060	4.7021	4.7133	5.1909	5.5532
H8	3.3254	2.8351	4.0750	4.0908	1.1021	1.7788	1.7805		2.1839	2.5562	3.0890	2.8326	4.0900	4.1757	4.8824	4.6625
C9	2.5942	2.8236	3.5133	3.0205	1.5291	2.1952	2.1778	2.1839		1.1046	1.1147	1.5010	2.5656	2.7432	3.0228	3.4898
H10	3.4929	3.7925	4.2621	3.9957	2.1604	3.0921	2.4633	2.5562	1.1046		1.7576	2.1290	2.6546	2.3670	3.1604	3.6291
H11	3.0011	3.3246	3.9980	3.0166	2.1579	2.5155	2.5011	3.0890	1.1147	1.7576		2.1459	2.9980	3.2660	3.0492	4.0080
C12	1.4940	2.1712	2.1570	2.1687	2.5694	2.9024	3.5060	2.8326	1.5010	2.1290	2.1459		1.4938	2.1625	2.1704	2.1623
C13	2.5618	3.4829	2.7183	3.0394	3.8988	4.3649	4.7021	4.0900	2.5656	2.6546	2.9980	1.4938		1.1026	1.1126	1.1027
H14	3.4870	4.2674	3.6900	4.0448	4.0747	4.7727	4.7133	4.1757	2.7432	2.3670	3.2660	2.1625	1.1026		1.7731	1.7859
H15	3.0115	4.0354	3.2224	3.0905	4.4772	4.8416	5.1909	4.8824	3.0228	3.1604	3.0492	2.1704	1.1126	1.7731		1.7723
H16	2.7472	3.6834	2.4418	3.3143	4.6500	5.0253	5.5532	4.6625	3.4898	3.6291	4.0080	2.1623	1.1027	1.7859	1.7723

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C12	C9	120.036	C1	C12	C13	118.054
H2	C1	H3	107.790	H2	C1	H4	106.312
H2	C1	C12	112.674	H3	C1	H4	106.441
H3	C1	C12	111.488	H4	C1	C12	111.773
C5	C9	H10	109.162	C5	C9	H11	108.394
C5	C9	C12	115.974	H6	C5	H7	107.156
H6	C5	H8	107.668	H6	C5	C9	112.114
H7	C5	H8	107.820	H7	C5	C9	110.722
H8	C5	C9	111.158	C9	C12	C13	117.896
H10	C9	H11	104.731	H10	C9	C12	108.631
H11	C9	C12	109.362	C12	C13	H14	111.910
C12	C13	H15	111.931	C12	C13	H16	111.892
H14	C13	H15	106.341	H14	C13	H16	108.161
H15	C13	H16	106.265

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

using model chemistry: B3PW91/cc-pVDZ

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	-0.023
2	H	0.044
3	H	0.040
4	H	0.044
5	C	-0.083
6	H	0.045
7	H	0.037
8	H	0.044
9	C	-0.043
10	H	0.031
11	H	0.036
12	C	-0.273
13	C	-0.024
14	H	0.041
15	H	0.044
16	H	0.041

	x	y	z	Total
	-0.023	-0.011	0.215	0.216
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>	156.275
(<r²>)^1/2	12.501

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

using model chemistry: B3PW91/cc-pVDZ

States and conformations

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