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	hartrees
Energy at 0K	-158.387620
Energy at 298.15K	-158.398140
HF Energy	-158.387620
Nuclear repulsion energy	133.249666

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3004	2992	119.20
2	A₁	2947	2936	16.91
3	A₁	2915	2904	14.04
4	A₁	1479	1473	17.45
5	A₁	1393	1387	2.59
6	A₁	1175	1171	0.16
7	A₁	766	763	0.59
8	A₁	426	425	0.21
9	A₂	3001	2989	0.00
10	A₂	1449	1443	0.00
11	A₂	931	927	0.00
12	A₂	204	204	0.00
13	E	3006	2994	69.29
13	E	3006	2994	69.31
14	E	2994	2982	6.21
14	E	2994	2982	6.21
15	E	2939	2928	38.55
15	E	2939	2928	38.56
16	E	1474	1468	4.05
16	E	1474	1468	4.05
17	E	1455	1449	0.38
17	E	1455	1449	0.38
18	E	1362	1357	5.03
18	E	1362	1357	5.03
19	E	1320	1315	4.59
19	E	1320	1315	4.59
20	E	1154	1149	3.21
20	E	1154	1149	3.21
21	E	938	934	0.04
21	E	938	934	0.04
22	E	897	894	0.84
22	E	897	894	0.84
23	E	352	351	0.02
23	E	352	351	0.02
24	E	246	245	0.01
24	E	246	245	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.373
H2	0.000	0.000	1.478
C3	0.000	1.473	-0.096
C4	1.276	-0.737	-0.096
C5	-1.276	-0.737	-0.096
H6	0.000	1.535	-1.197
H7	1.330	-0.768	-1.197
H8	-1.330	-0.768	-1.197
H9	0.889	2.010	0.268
H10	-0.889	2.010	0.268
H11	1.296	-1.775	0.268
H12	2.185	-0.235	0.268
H13	-2.185	-0.235	0.268
H14	-1.296	-1.775	0.268

	C1	H2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.1047	1.5463	1.5463	1.5463	2.1956	2.1956	2.1956	2.2003	2.2003	2.2003	2.2003	2.2003	2.2003
H2	1.1047		2.1559	2.1559	2.1559	3.0836	3.0836	3.0836	2.5086	2.5086	2.5086	2.5086	2.5086	2.5086
C3	1.5463	2.1559		2.5521	2.5521	1.1021	2.8287	2.8287	1.1005	1.1005	3.5164	2.7975	2.7975	3.5164
C4	1.5463	2.1559	2.5521		2.5521	2.8287	1.1021	2.8287	2.7975	3.5164	1.1005	1.1005	3.5164	2.7975
C5	1.5463	2.1559	2.5521	2.5521		2.8287	2.8287	1.1021	3.5164	2.7975	2.7975	3.5164	1.1005	1.1005
H6	2.1956	3.0836	1.1021	2.8287	2.8287		2.6593	2.6593	1.7780	1.7780	3.8449	3.1709	3.1709	3.8449
H7	2.1956	3.0836	2.8287	1.1021	2.8287	2.6593		2.6593	3.1709	3.8449	1.7780	1.7780	3.8449	3.1709
H8	2.1956	3.0836	2.8287	2.8287	1.1021	2.6593	2.6593		3.8449	3.1709	3.1709	3.8449	1.7780	1.7780
H9	2.2003	2.5086	1.1005	2.7975	3.5164	1.7780	3.1709	3.8449		1.7784	3.8067	2.5920	3.8067	4.3704
H10	2.2003	2.5086	1.1005	3.5164	2.7975	1.7780	3.8449	3.1709	1.7784		4.3704	3.8067	2.5920	3.8067
H11	2.2003	2.5086	3.5164	1.1005	2.7975	3.8449	1.7780	3.1709	3.8067	4.3704		1.7784	3.8067	2.5920
H12	2.2003	2.5086	2.7975	1.1005	3.5164	3.1709	1.7780	3.8449	2.5920	3.8067	1.7784		4.3704	3.8067
H13	2.2003	2.5086	2.7975	3.5164	1.1005	3.1709	3.8449	1.7780	3.8067	2.5920	3.8067	4.3704		1.7784
H14	2.2003	2.5086	3.5164	2.7975	1.1005	3.8449	3.1709	1.7780	4.3704	3.8067	2.5920	3.8067	1.7784

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H6	110.880	C1	C3	H9	111.348
C1	C3	H10	111.348	C1	C4	H7	110.880
C1	C4	H11	111.348	C1	C4	H12	111.348
C1	C5	H8	110.880	C1	C5	H13	111.348
C1	C5	H14	111.348	H2	C1	C3	107.660
H2	C1	C4	107.660	H2	C1	C5	107.660
C3	C1	C4	111.220	C3	C1	C5	111.220
C4	C1	C5	111.220	H6	C3	H9	107.649
H6	C3	H10	107.649	H7	C4	H11	107.649
H7	C4	H12	107.649	H8	C5	H13	107.649
H8	C5	H14	107.649	H9	C3	H10	107.793
H11	C4	H12	107.793	H13	C5	H14	107.793

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

using model chemistry: BLYP/6-311G**

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	-0.185
2	H	0.104
3	C	-0.263
4	C	-0.263
5	C	-0.263
6	H	0.094
7	H	0.094
8	H	0.094
9	H	0.098
10	H	0.098
11	H	0.098
12	H	0.098
13	H	0.098
14	H	0.098

<r²>	101.284
(<r²>)^1/2	10.064

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

using model chemistry: BLYP/6-311G**

States and conformations

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