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	hartrees
Energy at 0K	-158.266770
Energy at 298.15K	-158.277235
HF Energy	-158.266770
Nuclear repulsion energy	134.104898

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3025	3000	87.02
2	A₁	2957	2933	14.03
3	A₁	2932	2908	10.96
4	A₁	1459	1447	21.19
5	A₁	1371	1359	3.32
6	A₁	1165	1156	0.11
7	A₁	784	778	0.64
8	A₁	418	414	0.20
9	A₂	3025	3000	0.00
10	A₂	1427	1415	0.00
11	A₂	916	908	0.00
12	A₂	199	197	0.00
13	E	3029	3004	51.40
13	E	3029	3004	51.42
14	E	3016	2992	6.36
14	E	3016	2992	6.36
15	E	2950	2926	36.80
15	E	2950	2926	36.82
16	E	1454	1442	4.93
16	E	1454	1442	4.93
17	E	1433	1422	0.45
17	E	1433	1422	0.46
18	E	1341	1330	8.10
18	E	1341	1330	8.10
19	E	1304	1294	3.27
19	E	1304	1294	3.27
20	E	1154	1144	2.62
20	E	1154	1144	2.62
21	E	946	939	0.04
21	E	946	939	0.04
22	E	887	880	1.09
22	E	887	880	1.09
23	E	346	343	0.01
23	E	346	343	0.01
24	E	241	239	0.02
24	E	241	239	0.02

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.374
H2	0.000	0.000	1.478
C3	0.000	1.459	-0.096
C4	1.264	-0.730	-0.096
C5	-1.264	-0.730	-0.096
H6	0.000	1.514	-1.196
H7	1.311	-0.757	-1.196
H8	-1.311	-0.757	-1.196
H9	0.889	1.997	0.265
H10	-0.889	1.997	0.265
H11	1.285	-1.768	0.265
H12	2.174	-0.229	0.265
H13	-2.174	-0.229	0.265
H14	-1.285	-1.768	0.265

	C1	H2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.1040	1.5332	1.5332	1.5332	2.1810	2.1810	2.1810	2.1885	2.1885	2.1885	2.1885	2.1885	2.1885
H2	1.1040		2.1464	2.1464	2.1464	3.0726	3.0726	3.0726	2.5000	2.5000	2.5000	2.5000	2.5000	2.5000
C3	1.5332	2.1464		2.5278	2.5278	1.1011	2.8004	2.8004	1.0995	1.0995	3.4926	2.7758	2.7758	3.4926
C4	1.5332	2.1464	2.5278		2.5278	2.8004	1.1011	2.8004	2.7758	3.4926	1.0995	1.0995	3.4926	2.7758
C5	1.5332	2.1464	2.5278	2.5278		2.8004	2.8004	1.1011	3.4926	2.7758	2.7758	3.4926	1.0995	1.0995
H6	2.1810	3.0726	1.1011	2.8004	2.8004		2.6228	2.6228	1.7763	1.7763	3.8155	3.1458	3.1458	3.8155
H7	2.1810	3.0726	2.8004	1.1011	2.8004	2.6228		2.6228	3.1458	3.8155	1.7763	1.7763	3.8155	3.1458
H8	2.1810	3.0726	2.8004	2.8004	1.1011	2.6228	2.6228		3.8155	3.1458	3.1458	3.8155	1.7763	1.7763
H9	2.1885	2.5000	1.0995	2.7758	3.4926	1.7763	3.1458	3.8155		1.7776	3.7859	2.5700	3.7859	4.3476
H10	2.1885	2.5000	1.0995	3.4926	2.7758	1.7763	3.8155	3.1458	1.7776		4.3476	3.7859	2.5700	3.7859
H11	2.1885	2.5000	3.4926	1.0995	2.7758	3.8155	1.7763	3.1458	3.7859	4.3476		1.7776	3.7859	2.5700
H12	2.1885	2.5000	2.7758	1.0995	3.4926	3.1458	1.7763	3.8155	2.5700	3.7859	1.7776		4.3476	3.7859
H13	2.1885	2.5000	2.7758	3.4926	1.0995	3.1458	3.8155	1.7763	3.7859	2.5700	3.7859	4.3476		1.7776
H14	2.1885	2.5000	3.4926	2.7758	1.0995	3.8155	3.1458	1.7763	4.3476	3.7859	2.5700	3.7859	1.7776

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H6	110.703	C1	C3	H9	111.402
C1	C3	H10	111.402	C1	C4	H7	110.703
C1	C4	H11	111.402	C1	C4	H12	111.402
C1	C5	H8	110.703	C1	C5	H13	111.402
C1	C5	H14	111.402	H2	C1	C3	107.845
H2	C1	C4	107.845	H2	C1	C5	107.845
C3	C1	C4	111.047	C3	C1	C5	111.047
C4	C1	C5	111.047	H6	C3	H9	107.643
H6	C3	H10	107.643	H7	C4	H11	107.643
H7	C4	H12	107.643	H8	C5	H13	107.643
H8	C5	H14	107.643	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: PBEPBE/6-311+G(3df,2p)

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	-0.149
2	H	0.096
3	C	-0.334
4	C	-0.334
5	C	-0.334
6	H	0.124
7	H	0.124
8	H	0.124
9	H	0.114
10	H	0.114
11	H	0.114
12	H	0.114
13	H	0.114
14	H	0.114

<r²>	99.922
(<r²>)^1/2	9.996

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

using model chemistry: PBEPBE/6-311+G(3df,2p)

States and conformations

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