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	hartrees
Energy at 0K	-158.275745
Energy at 298.15K	-158.286235
HF Energy	-158.275745
Nuclear repulsion energy	134.143067

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3028	2991	86.21
2	A₁	2960	2924	15.52
3	A₁	2934	2899	10.92
4	A₁	1459	1441	19.79
5	A₁	1373	1357	3.48
6	A₁	1168	1154	0.19
7	A₁	787	778	0.75
8	A₁	420	415	0.27
9	A₂	3030	2993	0.00
10	A₂	1427	1410	0.00
11	A₂	919	908	0.00
12	A₂	206	204	0.00
13	E	3033	2997	50.18
13	E	3033	2997	50.20
14	E	3020	2983	6.79
14	E	3020	2983	6.79
15	E	2953	2918	34.64
15	E	2953	2918	34.62
16	E	1455	1437	4.13
16	E	1455	1437	4.13
17	E	1434	1416	0.50
17	E	1434	1416	0.50
18	E	1344	1328	8.58
18	E	1344	1328	8.58
19	E	1309	1293	2.79
19	E	1309	1293	2.78
20	E	1157	1143	2.59
20	E	1157	1143	2.59
21	E	950	938	0.06
21	E	950	938	0.06
22	E	891	880	1.19
22	E	891	880	1.19
23	E	346	342	0.01
23	E	346	342	0.01
24	E	246	243	0.02
24	E	246	243	0.02

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.373
H2	0.000	0.000	1.477
C3	0.000	1.460	-0.095
C4	1.264	-0.730	-0.095
C5	-1.264	-0.730	-0.095
H6	0.000	1.513	-1.195
H7	1.310	-0.757	-1.195
H8	-1.310	-0.757	-1.195
H9	0.889	1.998	0.264
H10	-0.889	1.998	0.264
H11	1.286	-1.769	0.264
H12	2.175	-0.229	0.264
H13	-2.175	-0.229	0.264
H14	-1.286	-1.769	0.264

	C1	H2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.1041	1.5333	1.5333	1.5333	2.1795	2.1795	2.1795	2.1893	2.1893	2.1893	2.1893	2.1893	2.1893
H2	1.1041		2.1460	2.1460	2.1460	3.0714	3.0714	3.0714	2.5005	2.5005	2.5005	2.5005	2.5005	2.5005
C3	1.5333	2.1460		2.5286	2.5286	1.1012	2.7999	2.7999	1.0996	1.0996	3.4938	2.7768	2.7768	3.4938
C4	1.5333	2.1460	2.5286		2.5286	2.7999	1.1012	2.7999	2.7768	3.4938	1.0996	1.0996	3.4938	2.7768
C5	1.5333	2.1460	2.5286	2.5286		2.7999	2.7999	1.1012	3.4938	2.7768	2.7768	3.4938	1.0996	1.0996
H6	2.1795	3.0714	1.1012	2.7999	2.7999		2.6206	2.6206	1.7767	1.7767	3.8150	3.1456	3.1456	3.8150
H7	2.1795	3.0714	2.7999	1.1012	2.7999	2.6206		2.6206	3.1456	3.8150	1.7767	1.7767	3.8150	3.1456
H8	2.1795	3.0714	2.7999	2.7999	1.1012	2.6206	2.6206		3.8150	3.1456	3.1456	3.8150	1.7767	1.7767
H9	2.1893	2.5005	1.0996	2.7768	3.4938	1.7767	3.1456	3.8150		1.7779	3.7873	2.5713	3.7873	4.3492
H10	2.1893	2.5005	1.0996	3.4938	2.7768	1.7767	3.8150	3.1456	1.7779		4.3492	3.7873	2.5713	3.7873
H11	2.1893	2.5005	3.4938	1.0996	2.7768	3.8150	1.7767	3.1456	3.7873	4.3492		1.7779	3.7873	2.5713
H12	2.1893	2.5005	2.7768	1.0996	3.4938	3.1456	1.7767	3.8150	2.5713	3.7873	1.7779		4.3492	3.7873
H13	2.1893	2.5005	2.7768	3.4938	1.0996	3.1456	3.8150	1.7767	3.7873	2.5713	3.7873	4.3492		1.7779
H14	2.1893	2.5005	3.4938	2.7768	1.0996	3.8150	3.1456	1.7767	4.3492	3.7873	2.5713	3.7873	1.7779

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H6	110.568	C1	C3	H9	111.446
C1	C3	H10	111.446	C1	C4	H7	110.568
C1	C4	H11	111.446	C1	C4	H12	111.446
C1	C5	H8	110.568	C1	C5	H13	111.446
C1	C5	H14	111.446	H2	C1	C3	107.804
H2	C1	C4	107.804	H2	C1	C5	107.804
C3	C1	C4	111.086	C3	C1	C5	111.086
C4	C1	C5	111.086	H6	C3	H9	107.660
H6	C3	H10	107.660	H7	C4	H11	107.660
H7	C4	H12	107.660	H8	C5	H13	107.660
H8	C5	H14	107.660	H9	C3	H10	107.890
H11	C4	H12	107.890	H13	C5	H14	107.890

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

using model chemistry: PBEPBE/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	0.056
2	H	0.035
3	C	-0.246
4	C	-0.246
5	C	-0.246
6	H	0.067
7	H	0.067
8	H	0.067
9	H	0.075
10	H	0.075
11	H	0.075
12	H	0.075
13	H	0.075
14	H	0.075

<r²>	99.814
(<r²>)^1/2	9.991

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

using model chemistry: PBEPBE/Def2TZVPP

States and conformations

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