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	hartrees
Energy at 0K	-195.980679
Energy at 298.15K	-195.991404
HF Energy	-195.980679
Nuclear repulsion energy	181.146628

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3164	2999	31.65
2	A	3157	2993	32.56
3	A	3145	2981	27.59
4	A	3139	2975	16.69
5	A	3116	2953	8.64
6	A	3098	2937	24.69
7	A	3092	2931	17.54
8	A	3083	2922	21.56
9	A	3029	2871	32.64
10	A	3009	2852	32.03
11	A	3002	2846	25.87
12	A	1576	1494	7.40
13	A	1572	1490	9.55
14	A	1565	1483	9.99
15	A	1560	1479	4.02
16	A	1553	1472	14.59
17	A	1546	1465	4.35
18	A	1542	1462	1.80
19	A	1477	1400	2.52
20	A	1465	1389	14.43
21	A	1455	1379	11.17
22	A	1396	1323	3.69
23	A	1360	1289	1.74
24	A	1318	1249	9.81
25	A	1275	1209	3.00
26	A	1123	1064	6.24
27	A	1089	1032	7.72
28	A	1060	1005	3.49
29	A	1033	979	1.60
30	A	1021	967	1.93
31	A	986	935	0.53
32	A	945	896	0.06
33	A	819	776	4.68
34	A	735	697	1.22
35	A	442	419	1.70
36	A	388	368	0.01
37	A	346	328	1.60
38	A	234	222	0.16
39	A	188	179	2.86
40	A	127	121	0.01
41	A	110	104	0.09
42	A	45	43	0.35

Atom	x (Å)	y (Å)	z (Å)
C1	-0.857	1.444	0.017
H2	0.024	2.088	-0.085
H3	-1.557	1.691	-0.792
H4	-1.352	1.716	0.966
C5	2.024	-0.044	-0.365
H6	2.044	1.037	-0.544
H7	2.982	-0.332	0.083
H8	1.924	-0.547	-1.332
C9	0.846	-0.424	0.563
H10	0.861	-1.507	0.734
H11	1.005	0.056	1.543
C12	-0.487	-0.010	-0.002
C13	-1.578	-1.022	-0.190
H14	-1.173	-2.001	-0.472
H15	-2.162	-1.163	0.737
H16	-2.286	-0.705	-0.967

	C1	H2	H3	H4	C5	H6	H7	H8	C9	H10	H11	C12	C13	H14	H15	H16
C1		1.0962	1.0973	1.1043	3.2653	2.9830	4.2307	3.6766	2.5867	3.4897	2.7796	1.5006	2.5779	3.4942	3.0035	2.7615
H2	1.0962		1.7768	1.7712	2.9363	2.3229	3.8253	3.4791	2.7213	3.7811	2.7826	2.1608	3.5001	4.2783	4.0032	3.7299
H3	1.0973	1.7768		1.7698	4.0022	3.6685	5.0458	4.1735	3.4764	4.2900	3.8327	2.1591	2.7792	3.7260	3.2941	2.5104
H4	1.1043	1.7712	1.7698		4.0329	3.7781	4.8739	4.5966	3.0940	3.9163	2.9400	2.1591	2.9805	3.9891	2.9996	3.2349
C5	3.2653	2.9363	4.0022	4.0329		1.0952	1.0956	1.0944	1.5468	2.1686	2.1651	2.5377	3.7369	3.7506	4.4712	4.4018
H6	2.9830	2.3229	3.6685	3.7781	1.0952		1.7738	1.7724	2.1893	3.0831	2.5293	2.7922	4.1813	4.4255	4.9164	4.6861
H7	4.2307	3.8253	5.0458	4.8739	1.0956	1.7738		1.7789	2.1906	2.5106	2.4880	3.4849	4.6197	4.5117	5.2512	5.3839
H8	3.6766	3.4791	4.1735	4.5966	1.0944	1.7724	1.7789		2.1830	2.5138	3.0773	2.8055	3.7140	3.5283	4.6211	4.2288
C9	2.5867	2.7213	3.4764	3.0940	1.5468	2.1893	2.1906	2.1830		1.0969	1.1026	1.5063	2.6082	2.7634	3.1027	3.4969
H10	3.4897	3.7811	4.2900	3.9163	2.1686	3.0831	2.5106	2.5138	1.0969		1.7659	2.1450	2.6528	2.4154	3.0422	3.6656
H11	2.7796	2.7826	3.8327	2.9400	2.1651	2.5293	2.4880	3.0773	1.1026	1.7659		2.1488	3.2921	3.6102	3.4879	4.2077
C12	1.5006	2.1608	2.1591	2.1591	2.5377	2.7922	3.4849	2.8055	1.5063	2.1450	2.1488		1.5000	2.1579	2.1636	2.1560
C13	2.5779	3.5001	2.7792	2.9805	3.7369	4.1813	4.6197	3.7140	2.6082	2.6528	3.2921	1.5000		1.0962	1.1047	1.0974
H14	3.4942	4.2783	3.7260	3.9891	3.7506	4.4255	4.5117	3.5283	2.7634	2.4154	3.6102	2.1579	1.0962		1.7719	1.7786
H15	3.0035	4.0032	3.2941	2.9996	4.4712	4.9164	5.2512	4.6211	3.1027	3.0422	3.4879	2.1636	1.1047	1.7719		1.7684
H16	2.7615	3.7299	2.5104	3.2349	4.4018	4.6861	5.3839	4.2288	3.4969	3.6656	4.2077	2.1560	1.0974	1.7786	1.7684

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C12	C9	118.691	C1	C12	C13	118.434
H2	C1	H3	108.198	H2	C1	H4	107.205
H2	C1	C12	111.688	H3	C1	H4	106.995
H3	C1	C12	111.479	H4	C1	C12	111.051
C5	C9	H10	109.045	C5	C9	H11	108.454
C5	C9	C12	112.441	H6	C5	H7	108.120
H6	C5	H8	108.079	H6	C5	C9	110.763
H7	C5	H8	108.636	H7	C5	C9	110.843
H8	C5	C9	110.311	C9	C12	C13	120.358
H10	C9	H11	106.810	H10	C9	C12	109.973
H11	C9	C12	109.946	C12	C13	H14	111.492
C12	C13	H15	111.425	C12	C13	H16	111.264
H14	C13	H15	107.240	H14	C13	H16	108.359
H15	C13	H16	106.843

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

using model chemistry: wB97X-D/3-21G*

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	-0.646
2	H	0.213
3	H	0.212
4	H	0.210
5	C	-0.596
6	H	0.205
7	H	0.203
8	H	0.211
9	C	-0.475
10	H	0.211
11	H	0.211
12	C	0.056
13	C	-0.646
14	H	0.212
15	H	0.210
16	H	0.211

	x	y	z	Total
	-0.116	-0.003	0.217	0.246
CHELPG
AIM
ESP

	x	y	z
x	8.316	-0.026	0.166
y	-0.026	7.525	0.035
z	0.166	0.035	6.396

<r²>	155.542
(<r²>)^1/2	12.472

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

using model chemistry: wB97X-D/3-21G*

States and conformations

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