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	hartrees
Energy at 0K	-157.321400
Energy at 298.15K	-157.332337
HF Energy	-157.321400
Nuclear repulsion energy	134.787666

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3228	2923	137.56
2	A₁	3162	2864	10.87
3	A₁	3144	2847	20.08
4	A₁	1632	1478	11.65
5	A₁	1553	1406	2.21
6	A₁	1312	1188	0.10
7	A₁	841	762	0.31
8	A₁	460	416	0.14
9	A₂	3221	2916	0.00
10	A₂	1600	1449	0.00
11	A₂	1031	933	0.00
12	A₂	223	202	0.00
13	E	3228	2923	77.74
13	E	3228	2923	77.74
14	E	3214	2910	6.08
14	E	3214	2910	6.08
15	E	3153	2855	38.93
15	E	3153	2855	38.93
16	E	1625	1471	1.83
16	E	1625	1471	1.83
17	E	1606	1454	0.22
17	E	1606	1454	0.22
18	E	1530	1385	4.89
18	E	1530	1385	4.89
19	E	1477	1337	3.44
19	E	1477	1337	3.44
20	E	1286	1165	2.26
20	E	1286	1165	2.26
21	E	1037	939	0.00
21	E	1037	939	0.00
22	E	993	899	0.55
22	E	993	899	0.55
23	E	388	352	0.01
23	E	388	352	0.01
24	E	277	251	0.01
24	E	277	251	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.371
H2	0.000	0.000	1.461
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	1.986	0.264
H10	-0.878	1.986	0.264
H11	1.281	-1.754	0.264
H12	2.159	-0.233	0.264
H13	-2.159	-0.233	0.264
H14	-1.281	-1.754	0.264

	C1	H2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.0894	1.5305	1.5305	1.5305	2.1708	2.1708	2.1708	2.1743	2.1743	2.1743	2.1743	2.1743	2.1743
H2	1.0894		2.1325	2.1325	2.1325	3.0470	3.0470	3.0470	2.4796	2.4796	2.4796	2.4796	2.4796	2.4796
C3	1.5305	2.1325		2.5242	2.5242	1.0879	2.7950	2.7950	1.0865	1.0865	3.4758	2.7654	2.7654	3.4758
C4	1.5305	2.1325	2.5242		2.5242	2.7950	1.0879	2.7950	2.7654	3.4758	1.0865	1.0865	3.4758	2.7654
C5	1.5305	2.1325	2.5242	2.5242		2.7950	2.7950	1.0879	3.4758	2.7654	2.7654	3.4758	1.0865	1.0865
H6	2.1708	3.0470	1.0879	2.7950	2.7950		2.6259	2.6259	1.7562	1.7562	3.7978	3.1323	3.1323	3.7978
H7	2.1708	3.0470	2.7950	1.0879	2.7950	2.6259		2.6259	3.1323	3.7978	1.7562	1.7562	3.7978	3.1323
H8	2.1708	3.0470	2.7950	2.7950	1.0879	2.6259	2.6259		3.7978	3.1323	3.1323	3.7978	1.7562	1.7562
H9	2.1743	2.4796	1.0865	2.7654	3.4758	1.7562	3.1323	3.7978		1.7564	3.7614	2.5619	3.7614	4.3183
H10	2.1743	2.4796	1.0865	3.4758	2.7654	1.7562	3.7978	3.1323	1.7564		4.3183	3.7614	2.5619	3.7614
H11	2.1743	2.4796	3.4758	1.0865	2.7654	3.7978	1.7562	3.1323	3.7614	4.3183		1.7564	3.7614	2.5619
H12	2.1743	2.4796	2.7654	1.0865	3.4758	3.1323	1.7562	3.7978	2.5619	3.7614	1.7564		4.3183	3.7614
H13	2.1743	2.4796	2.7654	3.4758	1.0865	3.1323	3.7978	1.7562	3.7614	2.5619	3.7614	4.3183		1.7564
H14	2.1743	2.4796	3.4758	2.7654	1.0865	3.7978	3.1323	1.7562	4.3183	3.7614	2.5619	3.7614	1.7564

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H6	110.877	C1	C3	H9	111.236
C1	C3	H10	111.236	C1	C4	H7	110.877
C1	C4	H11	111.236	C1	C4	H12	111.236
C1	C5	H8	110.877	C1	C5	H13	111.236
C1	C5	H14	111.236	H2	C1	C3	107.784
H2	C1	C4	107.784	H2	C1	C5	107.784
C3	C1	C4	111.105	C3	C1	C5	111.105
C4	C1	C5	111.105	H6	C3	H9	107.737
H6	C3	H10	107.737	H7	C4	H11	107.737
H7	C4	H12	107.737	H8	C5	H13	107.737
H8	C5	H14	107.737	H9	C3	H10	107.857
H11	C4	H12	107.857	H13	C5	H14	107.857

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

using model chemistry: HF/6-31G(2df,p)

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	-0.047
2	H	0.107
3	C	-0.407
4	C	-0.407
5	C	-0.407
6	H	0.127
7	H	0.127
8	H	0.127
9	H	0.130
10	H	0.130
11	H	0.130
12	H	0.130
13	H	0.130
14	H	0.130

<r²>	98.962
(<r²>)^1/2	9.948

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

using model chemistry: HF/6-31G(2df,p)

States and conformations

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