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	hartrees
Energy at 0K	-157.314557
Energy at 298.15K	-157.325511
HF Energy	-157.314557
Nuclear repulsion energy	134.786955

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3244	2928	147.52
2	A₁	3178	2868	11.49
3	A₁	3162	2854	21.79
4	A₁	1643	1483	12.28
5	A₁	1565	1413	2.43
6	A₁	1318	1189	0.06
7	A₁	846	764	0.33
8	A₁	464	418	0.11
9	A₂	3237	2922	0.00
10	A₂	1611	1454	0.00
11	A₂	1037	936	0.00
12	A₂	227	205	0.00
13	E	3244	2928	83.86
13	E	3244	2928	83.86
14	E	3230	2916	6.00
14	E	3230	2916	6.00
15	E	3168	2860	41.71
15	E	3168	2860	41.71
16	E	1636	1476	2.08
16	E	1636	1476	2.08
17	E	1617	1460	0.26
17	E	1617	1460	0.26
18	E	1542	1392	5.46
18	E	1542	1392	5.46
19	E	1483	1339	2.95
19	E	1483	1339	2.95
20	E	1293	1167	2.15
20	E	1293	1167	2.15
21	E	1043	941	0.01
21	E	1043	941	0.01
22	E	1000	903	0.64
22	E	1000	903	0.64
23	E	391	353	0.01
23	E	391	353	0.01
24	E	279	252	0.00
24	E	279	252	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.372
H2	0.000	0.000	1.462
C3	0.000	1.457	-0.096
C4	1.262	-0.729	-0.096
C5	-1.262	-0.729	-0.096
H6	0.000	1.516	-1.182
H7	1.313	-0.758	-1.182
H8	-1.313	-0.758	-1.182
H9	0.878	1.987	0.264
H10	-0.878	1.987	0.264
H11	1.282	-1.753	0.264
H12	2.159	-0.233	0.264
H13	-2.159	-0.233	0.264
H14	-1.282	-1.753	0.264

	C1	H2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.0894	1.5307	1.5307	1.5307	2.1711	2.1711	2.1711	2.1747	2.1747	2.1747	2.1747	2.1747	2.1747
H2	1.0894		2.1330	2.1330	2.1330	3.0474	3.0474	3.0474	2.4804	2.4804	2.4804	2.4804	2.4804	2.4804
C3	1.5307	2.1330		2.5241	2.5241	1.0876	2.7947	2.7947	1.0863	1.0863	3.4758	2.7659	2.7659	3.4758
C4	1.5307	2.1330	2.5241		2.5241	2.7947	1.0876	2.7947	2.7659	3.4758	1.0863	1.0863	3.4758	2.7659
C5	1.5307	2.1330	2.5241	2.5241		2.7947	2.7947	1.0876	3.4758	2.7659	2.7659	3.4758	1.0863	1.0863
H6	2.1711	3.0474	1.0876	2.7947	2.7947		2.6256	2.6256	1.7555	1.7555	3.7975	3.1325	3.1325	3.7975
H7	2.1711	3.0474	2.7947	1.0876	2.7947	2.6256		2.6256	3.1325	3.7975	1.7555	1.7555	3.7975	3.1325
H8	2.1711	3.0474	2.7947	2.7947	1.0876	2.6256	2.6256		3.7975	3.1325	3.1325	3.7975	1.7555	1.7555
H9	2.1747	2.4804	1.0863	2.7659	3.4758	1.7555	3.1325	3.7975		1.7553	3.7620	2.5635	3.7620	4.3188
H10	2.1747	2.4804	1.0863	3.4758	2.7659	1.7555	3.7975	3.1325	1.7553		4.3188	3.7620	2.5635	3.7620
H11	2.1747	2.4804	3.4758	1.0863	2.7659	3.7975	1.7555	3.1325	3.7620	4.3188		1.7553	3.7620	2.5635
H12	2.1747	2.4804	2.7659	1.0863	3.4758	3.1325	1.7555	3.7975	2.5635	3.7620	1.7553		4.3188	3.7620
H13	2.1747	2.4804	2.7659	3.4758	1.0863	3.1325	3.7975	1.7555	3.7620	2.5635	3.7620	4.3188		1.7553
H14	2.1747	2.4804	3.4758	2.7659	1.0863	3.7975	3.1325	1.7555	4.3188	3.7620	2.5635	3.7620	1.7553

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H6	110.901	C1	C3	H9	111.270
C1	C3	H10	111.270	C1	C4	H7	110.901
C1	C4	H11	111.270	C1	C4	H12	111.270
C1	C5	H8	110.901	C1	C5	H13	111.270
C1	C5	H14	111.270	H2	C1	C3	107.813
H2	C1	C4	107.813	H2	C1	C5	107.813
C3	C1	C4	111.078	C3	C1	C5	111.078
C4	C1	C5	111.078	H6	C3	H9	107.719
H6	C3	H10	107.719	H7	C4	H11	107.719
H7	C4	H12	107.719	H8	C5	H13	107.719
H8	C5	H14	107.719	H9	C3	H10	107.796
H11	C4	H12	107.796	H13	C5	H14	107.796

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

using model chemistry: HF/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	-0.128
2	H	0.110
3	C	-0.320
4	C	-0.320
5	C	-0.320
6	H	0.106
7	H	0.106
8	H	0.106
9	H	0.110
10	H	0.110
11	H	0.110
12	H	0.110
13	H	0.110
14	H	0.110

<r²>	99.085
(<r²>)^1/2	9.954

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

using model chemistry: HF/6-31G**

States and conformations

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