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	hartrees
Energy at 0K	-158.460573
Energy at 298.15K	-158.471184
HF Energy	-158.460573
Nuclear repulsion energy	134.821025

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3095	2987	90.16
2	A₁	3027	2921	14.72
3	A₁	3006	2901	11.15
4	A₁	1503	1451	19.65
5	A₁	1417	1368	3.44
6	A₁	1206	1163	0.21
7	A₁	805	777	0.65
8	A₁	428	413	0.24
9	A₂	3095	2987	0.00
10	A₂	1472	1420	0.00
11	A₂	948	915	0.00
12	A₂	205	198	0.00
13	E	3099	2991	52.00
13	E	3099	2991	51.99
14	E	3086	2979	6.34
14	E	3086	2979	6.33
15	E	3020	2915	35.30
15	E	3020	2915	35.32
16	E	1499	1446	4.28
16	E	1499	1446	4.28
17	E	1478	1426	0.39
17	E	1478	1426	0.39
18	E	1390	1341	9.06
18	E	1390	1341	9.07
19	E	1353	1306	2.18
19	E	1353	1306	2.18
20	E	1192	1151	2.55
20	E	1192	1151	2.55
21	E	976	941	0.07
21	E	976	941	0.07
22	E	917	885	1.15
22	E	917	885	1.15
23	E	354	342	0.01
23	E	354	342	0.01
24	E	249	240	0.02
24	E	249	240	0.02

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.371
H2	0.000	0.000	1.468
C3	0.000	1.453	-0.095
C4	1.259	-0.727	-0.095
C5	-1.259	-0.727	-0.095
H6	0.000	1.508	-1.188
H7	1.306	-0.754	-1.188
H8	-1.306	-0.754	-1.188
H9	0.883	1.987	0.263
H10	-0.883	1.987	0.263
H11	1.279	-1.758	0.263
H12	2.162	-0.229	0.263
H13	-2.162	-0.229	0.263
H14	-1.279	-1.758	0.263

	C1	H2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.0962	1.5264	1.5264	1.5264	2.1687	2.1687	2.1687	2.1770	2.1770	2.1770	2.1770	2.1770	2.1770
H2	1.0962		2.1341	2.1341	2.1341	3.0533	3.0533	3.0533	2.4855	2.4855	2.4855	2.4855	2.4855	2.4855
C3	1.5264	2.1341		2.5173	2.5173	1.0938	2.7875	2.7875	1.0922	1.0922	3.4755	2.7630	2.7630	3.4755
C4	1.5264	2.1341	2.5173		2.5173	2.7875	1.0938	2.7875	2.7630	3.4755	1.0922	1.0922	3.4755	2.7630
C5	1.5264	2.1341	2.5173	2.5173		2.7875	2.7875	1.0938	3.4755	2.7630	2.7630	3.4755	1.0922	1.0922
H6	2.1687	3.0533	1.0938	2.7875	2.7875		2.6114	2.6114	1.7649	1.7649	3.7958	3.1299	3.1299	3.7958
H7	2.1687	3.0533	2.7875	1.0938	2.7875	2.6114		2.6114	3.1299	3.7958	1.7649	1.7649	3.7958	3.1299
H8	2.1687	3.0533	2.7875	2.7875	1.0938	2.6114	2.6114		3.7958	3.1299	3.1299	3.7958	1.7649	1.7649
H9	2.1770	2.4855	1.0922	2.7630	3.4755	1.7649	3.1299	3.7958		1.7659	3.7661	2.5587	3.7661	4.3246
H10	2.1770	2.4855	1.0922	3.4755	2.7630	1.7649	3.7958	3.1299	1.7659		4.3246	3.7661	2.5587	3.7661
H11	2.1770	2.4855	3.4755	1.0922	2.7630	3.7958	1.7649	3.1299	3.7661	4.3246		1.7659	3.7661	2.5587
H12	2.1770	2.4855	2.7630	1.0922	3.4755	3.1299	1.7649	3.7958	2.5587	3.7661	1.7659		4.3246	3.7661
H13	2.1770	2.4855	2.7630	3.4755	1.0922	3.1299	3.7958	1.7649	3.7661	2.5587	3.7661	4.3246		1.7659
H14	2.1770	2.4855	3.4755	2.7630	1.0922	3.7958	3.1299	1.7649	4.3246	3.7661	2.5587	3.7661	1.7659

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H6	110.642	C1	C3	H9	111.400
C1	C3	H10	111.400	C1	C4	H7	110.642
C1	C4	H11	111.400	C1	C4	H12	111.400
C1	C5	H8	110.642	C1	C5	H13	111.400
C1	C5	H14	111.400	H2	C1	C3	107.796
H2	C1	C4	107.796	H2	C1	C5	107.796
C3	C1	C4	111.093	C3	C1	C5	111.093
C4	C1	C5	111.093	H6	C3	H9	107.677
H6	C3	H10	107.677	H7	C4	H11	107.677
H7	C4	H12	107.677	H8	C5	H13	107.677
H8	C5	H14	107.677	H9	C3	H10	107.877
H11	C4	H12	107.877	H13	C5	H14	107.877

All results from a given calculation for CH₃CH(CH₃)CH₃ (Isobutane)

using model chemistry: B3PW91/aug-cc-pVTZ

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	0.614
2	H	0.210
3	C	-0.844
4	C	-0.844
5	C	-0.844
6	H	0.209
7	H	0.209
8	H	0.209
9	H	0.180
10	H	0.180
11	H	0.180
12	H	0.180
13	H	0.180
14	H	0.180

<r²>	98.821
(<r²>)^1/2	9.941

All results from a given calculation for CH3CH(CH3)CH3 (Isobutane)

using model chemistry: B3PW91/aug-cc-pVTZ

States and conformations

All results from a given calculation for CH₃CH(CH₃)CH₃ (Isobutane)