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	hartrees
Energy at 0K	-197.040242
Energy at 298.15K	-197.050656
Nuclear repulsion energy	181.354290

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3136	3000	40.58
2	A	3127	2992	45.05
3	A	3113	2978	40.71
4	A	3110	2976	16.43
5	A	3072	2939	19.90
6	A	3061	2929	44.04
7	A	3060	2928	11.91
8	A	3052	2920	31.61
9	A	3014	2883	44.86
10	A	2972	2843	57.67
11	A	2964	2836	40.02
12	A	1531	1465	2.69
13	A	1523	1457	5.80
14	A	1520	1454	4.65
15	A	1512	1446	2.93
16	A	1503	1438	2.86
17	A	1499	1434	8.03
18	A	1494	1429	1.95
19	A	1439	1377	1.10
20	A	1425	1363	2.67
21	A	1422	1361	3.16
22	A	1373	1314	0.80
23	A	1352	1294	1.78
24	A	1298	1242	8.62
25	A	1264	1210	0.81
26	A	1079	1032	5.83
27	A	1065	1019	1.55
28	A	1033	989	2.30
29	A	1027	982	1.79
30	A	987	944	1.36
31	A	953	911	0.84
32	A	947	906	0.13
33	A	789	755	3.07
34	A	746	714	0.76
35	A	417	399	1.26
36	A	384	367	0.12
37	A	344	329	1.24
38	A	226	216	0.03
39	A	170	163	1.53
40	A	95	91	0.01
41	A	74	71	0.19
42	A	19	18	0.05

Atom	x (Å)	y (Å)	z (Å)
C1	-1.038	1.382	-0.054
H2	-0.239	2.128	-0.145
H3	-1.702	1.494	-0.921
H4	-1.635	1.668	0.831
C5	2.003	-0.028	-0.403
H6	1.973	0.975	-0.844
H7	2.989	-0.163	0.057
H8	1.906	-0.752	-1.220
C9	0.878	-0.212	0.631
H10	0.958	-1.218	1.064
H11	1.053	0.493	1.459
C12	-0.494	-0.004	0.059
C13	-1.404	-1.166	-0.168
H14	-0.847	-2.085	-0.390
H15	-2.031	-1.387	0.717
H16	-2.100	-0.984	-0.998

	C1	H2	H3	H4	C5	H6	H7	H8	C9	H10	H11	C12	C13	H14	H15	H16
C1		1.0970	1.0984	1.1057	3.3701	3.1390	4.3148	3.8185	2.5845	3.4632	2.7296	1.4939	2.5771	3.4883	3.0408	2.7602
H2	1.0970		1.7738	1.7652	3.1214	2.5903	3.9640	3.7487	2.7067	3.7542	2.6302	2.1577	3.4946	4.2636	4.0386	3.7254
H3	1.0984	1.7738		1.7626	4.0394	3.7125	5.0712	4.2611	3.4609	4.2864	3.7763	2.1605	2.7811	3.7177	3.3300	2.5112
H4	1.1057	1.7652	1.7626		4.1999	4.0380	5.0338	4.7546	3.1448	3.8869	3.0000	2.1674	3.0141	4.0246	3.0824	3.2552
C5	3.3701	3.1214	4.0394	4.1999		1.0961	1.0968	1.0956	1.5395	2.1591	2.1551	2.5393	3.5999	3.5144	4.4016	4.2548
H6	3.1390	2.5903	3.7125	4.0380	1.0961		1.7725	1.7688	2.1872	3.0791	2.5270	2.8032	4.0552	4.1852	4.9034	4.5221
H7	4.3148	3.9640	5.0712	5.0338	1.0968	1.7725		1.7751	2.1886	2.5007	2.4793	3.4865	4.5119	4.3135	5.2091	5.2619
H8	3.8185	3.7487	4.2611	4.7546	1.0956	1.7688	1.7751		2.1850	2.5160	3.0751	2.8200	3.4978	3.1686	4.4330	4.0189
C9	2.5845	2.7067	3.4609	3.1448	1.5395	2.1872	2.1886	2.1850		1.0984	1.1016	1.5004	2.5991	2.7430	3.1383	3.4808
H10	3.4632	3.7542	4.2864	3.8869	2.1591	3.0791	2.5007	2.5160	1.0984		1.7590	2.1422	2.6638	2.4739	3.0134	3.6949
H11	2.7296	2.6302	3.7763	3.0000	2.1551	2.5270	2.4793	3.0751	1.1016	1.7590		2.1447	3.3815	3.6976	3.6869	4.2611
C12	1.4939	2.1577	2.1605	2.1674	2.5393	2.8032	3.4865	2.8200	1.5004	2.1422	2.1447		1.4932	2.1571	2.1694	2.1579
C13	2.5771	3.4946	2.7811	3.0141	3.5999	4.0552	4.5119	3.4978	2.5991	2.6638	3.3815	1.4932		1.0971	1.1061	1.0983
H14	3.4883	4.2636	3.7177	4.0246	3.5144	4.1852	4.3135	3.1686	2.7430	2.4739	3.6976	2.1571	1.0971		1.7650	1.7748
H15	3.0408	4.0386	3.3300	3.0824	4.4016	4.9034	5.2091	4.4330	3.1383	3.0134	3.6869	2.1694	1.1061	1.7650		1.7620
H16	2.7602	3.7254	2.5112	3.2552	4.2548	4.5221	5.2619	4.0189	3.4808	3.6949	4.2611	2.1579	1.0983	1.7748	1.7620

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C12	C9	119.343	C1	C12	C13	119.250
H2	C1	H3	107.798	H2	C1	H4	106.520
H2	C1	C12	111.864	H3	C1	H4	106.194
H3	C1	C12	112.005	H4	C1	C12	112.103
C5	C9	H10	108.718	C5	C9	H11	108.232
C5	C9	C12	113.297	H6	C5	H7	107.860
H6	C5	H8	107.620	H6	C5	C9	111.056
H7	C5	H8	108.126	H7	C5	C9	111.122
H8	C5	C9	110.910	C9	C12	C13	120.505
H10	C9	H11	106.172	H10	C9	C12	110.073
H11	C9	C12	110.081	C12	C13	H14	111.860
C12	C13	H15	112.294	C12	C13	H16	111.846
H14	C13	H15	106.472	H14	C13	H16	107.883
H15	C13	H16	106.130

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

using model chemistry: B3PW91/6-31G*

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	ESP
1	C	-0.560	-0.367
2	H	0.171	0.099
3	H	0.169	0.099
4	H	0.169	0.098
5	C	-0.500	-0.195
6	H	0.167	0.050
7	H	0.162	0.054
8	H	0.168	0.046
9	C	-0.365	0.001
10	H	0.161	0.023
11	H	0.162	0.014
12	C	0.148	0.168
13	C	-0.561	-0.435
14	H	0.171	0.115
15	H	0.169	0.109
16	H	0.169	0.121

	x	y	z	Total
	-0.070	-0.004	0.113	0.133
CHELPG
AIM
ESP	-0.107	0.003	0.098	0.145

	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>	155.052
(<r²>)^1/2	12.452

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

using model chemistry: B3PW91/6-31G*

States and conformations

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