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	hartrees
Energy at 0K	-157.360424
Energy at 298.15K	-157.371364
HF Energy	-157.360424
Nuclear repulsion energy	135.049299

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3213	2912	147.96
2	A₁	3155	2860	16.92
3	A₁	3132	2839	16.22
4	A₁	1630	1478	15.33
5	A₁	1552	1406	3.04
6	A₁	1312	1189	0.04
7	A₁	841	762	0.30
8	A₁	462	419	0.11
9	A₂	3206	2906	0.00
10	A₂	1599	1449	0.00
11	A₂	1033	936	0.00
12	A₂	221	200	0.00
13	E	3213	2912	85.71
13	E	3213	2912	85.71
14	E	3198	2899	7.92
14	E	3198	2899	7.92
15	E	3145	2851	40.91
15	E	3145	2851	40.91
16	E	1622	1471	3.18
16	E	1622	1471	3.18
17	E	1605	1455	0.23
17	E	1605	1455	0.23
18	E	1528	1385	6.35
18	E	1528	1385	6.35
19	E	1477	1339	2.43
19	E	1477	1339	2.43
20	E	1286	1166	2.30
20	E	1286	1166	2.30
21	E	1038	940	0.00
21	E	1038	940	0.00
22	E	995	902	0.43
22	E	995	902	0.43
23	E	390	353	0.02
23	E	390	353	0.02
24	E	276	250	0.01
24	E	276	250	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.370
H2	0.000	0.000	1.457
C3	0.000	1.455	-0.095
C4	1.260	-0.728	-0.095
C5	-1.260	-0.728	-0.095
H6	0.000	1.515	-1.179
H7	1.312	-0.757	-1.179
H8	-1.312	-0.757	-1.179
H9	0.875	1.984	0.263
H10	-0.875	1.984	0.263
H11	1.281	-1.750	0.263
H12	2.156	-0.234	0.263
H13	-2.156	-0.234	0.263
H14	-1.281	-1.750	0.263

	C1	H2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.0872	1.5277	1.5277	1.5277	2.1664	2.1664	2.1664	2.1712	2.1712	2.1712	2.1712	2.1712	2.1712
H2	1.0872		2.1277	2.1277	2.1277	3.0403	3.0403	3.0403	2.4755	2.4755	2.4755	2.4755	2.4755	2.4755
C3	1.5277	2.1277		2.5205	2.5205	1.0854	2.7912	2.7912	1.0837	1.0837	3.4703	2.7622	2.7622	3.4703
C4	1.5277	2.1277	2.5205		2.5205	2.7912	1.0854	2.7912	2.7622	3.4703	1.0837	1.0837	3.4703	2.7622
C5	1.5277	2.1277	2.5205	2.5205		2.7912	2.7912	1.0854	3.4703	2.7622	2.7622	3.4703	1.0837	1.0837
H6	2.1664	3.0403	1.0854	2.7912	2.7912		2.6236	2.6236	1.7512	1.7512	3.7920	3.1282	3.1282	3.7920
H7	2.1664	3.0403	2.7912	1.0854	2.7912	2.6236		2.6236	3.1282	3.7920	1.7512	1.7512	3.7920	3.1282
H8	2.1664	3.0403	2.7912	2.7912	1.0854	2.6236	2.6236		3.7920	3.1282	3.1282	3.7920	1.7512	1.7512
H9	2.1712	2.4755	1.0837	2.7622	3.4703	1.7512	3.1282	3.7920		1.7509	3.7562	2.5611	3.7562	4.3120
H10	2.1712	2.4755	1.0837	3.4703	2.7622	1.7512	3.7920	3.1282	1.7509		4.3120	3.7562	2.5611	3.7562
H11	2.1712	2.4755	3.4703	1.0837	2.7622	3.7920	1.7512	3.1282	3.7562	4.3120		1.7509	3.7562	2.5611
H12	2.1712	2.4755	2.7622	1.0837	3.4703	3.1282	1.7512	3.7920	2.5611	3.7562	1.7509		4.3120	3.7562
H13	2.1712	2.4755	2.7622	3.4703	1.0837	3.1282	3.7920	1.7512	3.7562	2.5611	3.7562	4.3120		1.7509
H14	2.1712	2.4755	3.4703	2.7622	1.0837	3.7920	3.1282	1.7512	4.3120	3.7562	2.5611	3.7562	1.7509

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H6	110.866	C1	C3	H9	111.356
C1	C3	H10	111.356	C1	C4	H7	110.866
C1	C4	H11	111.356	C1	C4	H12	111.356
C1	C5	H8	110.866	C1	C5	H13	111.356
C1	C5	H14	111.356	H2	C1	C3	107.723
H2	C1	C4	107.723	H2	C1	C5	107.723
C3	C1	C4	111.162	C3	C1	C5	111.162
C4	C1	C5	111.162	H6	C3	H9	107.665
H6	C3	H10	107.665	H7	C4	H11	107.665
H7	C4	H12	107.665	H8	C5	H13	107.665
H8	C5	H14	107.665	H9	C3	H10	107.759
H11	C4	H12	107.759	H13	C5	H14	107.759

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

using model chemistry: HF/Def2TZVPP

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	0.127
2	H	-0.013
3	C	-0.197
4	C	-0.197
5	C	-0.197
6	H	0.047
7	H	0.047
8	H	0.047
9	H	0.056
10	H	0.056
11	H	0.056
12	H	0.056
13	H	0.056
14	H	0.056

<r²>	98.854
(<r²>)^1/2	9.943

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

using model chemistry: HF/Def2TZVPP

States and conformations

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