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	hartrees
Energy at 0K	-158.473901
Energy at 298.15K	-158.484550
HF Energy	-158.473901
Nuclear repulsion energy	135.043474

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3114	2987	91.38
2	A₁	3044	2920	15.05
3	A₁	3026	2902	10.03
4	A₁	1512	1450	19.21
5	A₁	1426	1368	3.76
6	A₁	1213	1164	0.30
7	A₁	813	780	0.73
8	A₁	429	412	0.26
9	A₂	3114	2987	0.00
10	A₂	1480	1419	0.00
11	A₂	953	914	0.00
12	A₂	211	202	0.00
13	E	3118	2991	51.85
13	E	3118	2991	51.86
14	E	3105	2978	6.40
14	E	3105	2978	6.40
15	E	3037	2913	33.43
15	E	3037	2913	33.43
16	E	1507	1446	4.08
16	E	1507	1446	4.09
17	E	1486	1425	0.42
17	E	1486	1425	0.42
18	E	1399	1342	9.85
18	E	1399	1342	9.85
19	E	1361	1306	1.80
19	E	1361	1306	1.80
20	E	1201	1152	2.39
20	E	1201	1152	2.39
21	E	984	944	0.12
21	E	984	944	0.12
22	E	922	885	1.29
22	E	922	885	1.29
23	E	356	341	0.00
23	E	356	341	0.00
24	E	254	243	0.02
24	E	254	243	0.02

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.372
H2	0.000	0.000	1.467
C3	0.000	1.450	-0.095
C4	1.256	-0.725	-0.095
C5	-1.256	-0.725	-0.095
H6	0.000	1.504	-1.186
H7	1.302	-0.752	-1.186
H8	-1.302	-0.752	-1.186
H9	0.882	1.983	0.263
H10	-0.882	1.983	0.263
H11	1.276	-1.755	0.263
H12	2.158	-0.228	0.263
H13	-2.158	-0.228	0.263
H14	-1.276	-1.755	0.263

	C1	H2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.0950	1.5232	1.5232	1.5232	2.1655	2.1655	2.1655	2.1732	2.1732	2.1732	2.1732	2.1732	2.1732
H2	1.0950		2.1311	2.1311	2.1311	3.0498	3.0498	3.0498	2.4821	2.4821	2.4821	2.4821	2.4821	2.4821
C3	1.5232	2.1311		2.5112	2.5112	1.0927	2.7812	2.7812	1.0910	1.0910	3.4686	2.7570	2.7570	3.4686
C4	1.5232	2.1311	2.5112		2.5112	2.7812	1.0927	2.7812	2.7570	3.4686	1.0910	1.0910	3.4686	2.7570
C5	1.5232	2.1311	2.5112	2.5112		2.7812	2.7812	1.0927	3.4686	2.7570	2.7570	3.4686	1.0910	1.0910
H6	2.1655	3.0498	1.0927	2.7812	2.7812		2.6048	2.6048	1.7627	1.7627	3.7884	3.1235	3.1235	3.7884
H7	2.1655	3.0498	2.7812	1.0927	2.7812	2.6048		2.6048	3.1235	3.7884	1.7627	1.7627	3.7884	3.1235
H8	2.1655	3.0498	2.7812	2.7812	1.0927	2.6048	2.6048		3.7884	3.1235	3.1235	3.7884	1.7627	1.7627
H9	2.1732	2.4821	1.0910	2.7570	3.4686	1.7627	3.1235	3.7884		1.7641	3.7593	2.5527	3.7593	4.3169
H10	2.1732	2.4821	1.0910	3.4686	2.7570	1.7627	3.7884	3.1235	1.7641		4.3169	3.7593	2.5527	3.7593
H11	2.1732	2.4821	3.4686	1.0910	2.7570	3.7884	1.7627	3.1235	3.7593	4.3169		1.7641	3.7593	2.5527
H12	2.1732	2.4821	2.7570	1.0910	3.4686	3.1235	1.7627	3.7884	2.5527	3.7593	1.7641		4.3169	3.7593
H13	2.1732	2.4821	2.7570	3.4686	1.0910	3.1235	3.7884	1.7627	3.7593	2.5527	3.7593	4.3169		1.7641
H14	2.1732	2.4821	3.4686	2.7570	1.0910	3.7884	3.1235	1.7627	4.3169	3.7593	2.5527	3.7593	1.7641

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H6	110.683	C1	C3	H9	111.392
C1	C3	H10	111.392	C1	C4	H7	110.683
C1	C4	H11	111.392	C1	C4	H12	111.392
C1	C5	H8	110.683	C1	C5	H13	111.392
C1	C5	H14	111.392	H2	C1	C3	107.850
H2	C1	C4	107.850	H2	C1	C5	107.850
C3	C1	C4	111.043	C3	C1	C5	111.043
C4	C1	C5	111.043	H6	C3	H9	107.654
H6	C3	H10	107.654	H7	C4	H11	107.654
H7	C4	H12	107.654	H8	C5	H13	107.654
H8	C5	H14	107.654	H9	C3	H10	107.897
H11	C4	H12	107.897	H13	C5	H14	107.897

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

using model chemistry: mPW1PW91/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	-0.043
2	H	0.074
3	C	-0.255
4	C	-0.255
5	C	-0.255
6	H	0.079
7	H	0.079
8	H	0.079
9	H	0.083
10	H	0.083
11	H	0.083
12	H	0.083
13	H	0.083
14	H	0.083

<r²>	98.471
(<r²>)^1/2	9.923

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

using model chemistry: mPW1PW91/cc-pVTZ

States and conformations

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