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	hartrees
Energy at 0K	-158.263729
Energy at 298.15K	-158.274394
Nuclear repulsion energy	134.643585

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3137	2984	93.86
2	A₁	3061	2911	13.48
3	A₁	3042	2893	15.58
4	A₁	1540	1465	18.09
5	A₁	1452	1381	3.25
6	A₁	1226	1166	0.47
7	A₁	821	781	0.78
8	A₁	434	413	0.32
9	A₂	3138	2984	0.00
10	A₂	1507	1433	0.00
11	A₂	962	915	0.00
12	A₂	215	204	0.00
13	E	3142	2988	53.42
13	E	3142	2988	53.45
14	E	3129	2976	5.91
14	E	3129	2976	5.91
15	E	3055	2905	33.58
15	E	3055	2905	33.59
16	E	1535	1460	3.63
16	E	1535	1460	3.63
17	E	1514	1440	0.49
17	E	1514	1440	0.49
18	E	1426	1356	9.41
18	E	1426	1356	9.40
19	E	1375	1308	2.46
19	E	1375	1308	2.45
20	E	1213	1154	2.10
20	E	1213	1154	2.09
21	E	995	946	0.30
21	E	995	946	0.30
22	E	932	886	1.80
22	E	932	886	1.79
23	E	361	343	0.00
23	E	361	343	0.00
24	E	263	250	0.02
24	E	263	250	0.02

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.374
H2	0.000	0.000	1.474
C3	0.000	1.453	-0.096
C4	1.258	-0.726	-0.096
C5	-1.258	-0.726	-0.096
H6	0.000	1.506	-1.192
H7	1.304	-0.753	-1.192
H8	-1.304	-0.753	-1.192
H9	0.886	1.989	0.263
H10	-0.886	1.989	0.263
H11	1.279	-1.762	0.263
H12	2.166	-0.227	0.263
H13	-2.166	-0.227	0.263
H14	-1.279	-1.762	0.263

	C1	H2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.1003	1.5266	1.5266	1.5266	2.1725	2.1725	2.1725	2.1803	2.1803	2.1803	2.1803	2.1803	2.1803
H2	1.1003		2.1389	2.1389	2.1389	3.0622	3.0622	3.0622	2.4918	2.4918	2.4918	2.4918	2.4918	2.4918
C3	1.5266	2.1389		2.5159	2.5159	1.0977	2.7868	2.7868	1.0961	1.0961	3.4783	2.7639	2.7639	3.4783
C4	1.5266	2.1389	2.5159		2.5159	2.7868	1.0977	2.7868	2.7639	3.4783	1.0961	1.0961	3.4783	2.7639
C5	1.5266	2.1389	2.5159	2.5159		2.7868	2.7868	1.0977	3.4783	2.7639	2.7639	3.4783	1.0961	1.0961
H6	2.1725	3.0622	1.0977	2.7868	2.7868		2.6079	2.6079	1.7707	1.7707	3.7988	3.1319	3.1319	3.7988
H7	2.1725	3.0622	2.7868	1.0977	2.7868	2.6079		2.6079	3.1319	3.7988	1.7707	1.7707	3.7988	3.1319
H8	2.1725	3.0622	2.7868	2.7868	1.0977	2.6079	2.6079		3.7988	3.1319	3.1319	3.7988	1.7707	1.7707
H9	2.1803	2.4918	1.0961	2.7639	3.4783	1.7707	3.1319	3.7988		1.7723	3.7714	2.5588	3.7714	4.3311
H10	2.1803	2.4918	1.0961	3.4783	2.7639	1.7707	3.7988	3.1319	1.7723		4.3311	3.7714	2.5588	3.7714
H11	2.1803	2.4918	3.4783	1.0961	2.7639	3.7988	1.7707	3.1319	3.7714	4.3311		1.7723	3.7714	2.5588
H12	2.1803	2.4918	2.7639	1.0961	3.4783	3.1319	1.7707	3.7988	2.5588	3.7714	1.7723		4.3311	3.7714
H13	2.1803	2.4918	2.7639	3.4783	1.0961	3.1319	3.7988	1.7707	3.7714	2.5588	3.7714	4.3311		1.7723
H14	2.1803	2.4918	3.4783	2.7639	1.0961	3.7988	3.1319	1.7707	4.3311	3.7714	2.5588	3.7714	1.7723

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H6	110.693	C1	C3	H9	111.407
C1	C3	H10	111.407	C1	C4	H7	110.693
C1	C4	H11	111.407	C1	C4	H12	111.407
C1	C5	H8	110.693	C1	C5	H13	111.407
C1	C5	H14	111.407	H2	C1	C3	107.921
H2	C1	C4	107.921	H2	C1	C5	107.921
C3	C1	C4	110.976	C3	C1	C5	110.976
C4	C1	C5	110.976	H6	C3	H9	107.636
H6	C3	H10	107.636	H7	C4	H11	107.636
H7	C4	H12	107.636	H8	C5	H13	107.636
H8	C5	H14	107.636	H9	C3	H10	107.889
H11	C4	H12	107.889	H13	C5	H14	107.889

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

using model chemistry: HSEh1PBE/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
1	C	-0.126
2	H	0.157
3	C	-0.502
4	C	-0.502
5	C	-0.502
6	H	0.162
7	H	0.162
8	H	0.162
9	H	0.165
10	H	0.165
11	H	0.165
12	H	0.165
13	H	0.165
14	H	0.165

<r²>	98.655
(<r²>)^1/2	9.933

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

using model chemistry: HSEh1PBE/6-31G*

States and conformations

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