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	hartrees
Energy at 0K	-158.349476
Energy at 298.15K	-158.359992
HF Energy	-158.349476
Nuclear repulsion energy	133.149409

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3025	3002	109.81
2	A₁	2962	2939	13.39
3	A₁	2928	2905	19.09
4	A₁	1491	1479	10.59
5	A₁	1405	1394	1.17
6	A₁	1182	1173	0.33
7	A₁	771	765	0.55
8	A₁	424	421	0.33
9	A₂	3023	3000	0.00
10	A₂	1460	1449	0.00
11	A₂	932	925	0.00
12	A₂	208	206	0.00
13	E	3028	3005	64.36
13	E	3028	3005	64.34
14	E	3016	2993	4.65
14	E	3016	2993	4.65
15	E	2953	2931	36.73
15	E	2953	2931	36.74
16	E	1486	1474	1.82
16	E	1486	1474	1.82
17	E	1466	1455	0.35
17	E	1466	1455	0.35
18	E	1375	1364	1.89
18	E	1375	1364	1.89
19	E	1326	1315	6.37
19	E	1326	1315	6.36
20	E	1160	1151	2.72
20	E	1160	1151	2.72
21	E	943	936	0.00
21	E	943	936	0.00
22	E	900	893	1.16
22	E	900	893	1.16
23	E	351	348	0.00
23	E	351	348	0.00
24	E	251	249	0.02
24	E	251	249	0.02

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.374
H2	0.000	0.000	1.481
C3	0.000	1.473	-0.096
C4	1.276	-0.737	-0.096
C5	-1.276	-0.737	-0.096
H6	0.000	1.536	-1.199
H7	1.330	-0.768	-1.199
H8	-1.330	-0.768	-1.199
H9	0.891	2.012	0.267
H10	-0.891	2.012	0.267
H11	1.297	-1.777	0.267
H12	2.188	-0.235	0.267
H13	-2.188	-0.235	0.267
H14	-1.297	-1.777	0.267

	C1	H2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.1073	1.5466	1.5466	1.5466	2.1978	2.1978	2.1978	2.2029	2.2029	2.2029	2.2029	2.2029	2.2029
H2	1.1073		2.1584	2.1584	2.1584	3.0884	3.0884	3.0884	2.5128	2.5128	2.5128	2.5128	2.5128	2.5128
C3	1.5466	2.1584		2.5521	2.5521	1.1041	2.8297	2.8297	1.1026	1.1026	3.5189	2.7993	2.7993	3.5189
C4	1.5466	2.1584	2.5521		2.5521	2.8297	1.1041	2.8297	2.7993	3.5189	1.1026	1.1026	3.5189	2.7993
C5	1.5466	2.1584	2.5521	2.5521		2.8297	2.8297	1.1041	3.5189	2.7993	2.7993	3.5189	1.1026	1.1026
H6	2.1978	3.0884	1.1041	2.8297	2.8297		2.6599	2.6599	1.7802	1.7802	3.8481	3.1732	3.1732	3.8481
H7	2.1978	3.0884	2.8297	1.1041	2.8297	2.6599		2.6599	3.1732	3.8481	1.7802	1.7802	3.8481	3.1732
H8	2.1978	3.0884	2.8297	2.8297	1.1041	2.6599	2.6599		3.8481	3.1732	3.1732	3.8481	1.7802	1.7802
H9	2.2029	2.5128	1.1026	2.7993	3.5189	1.7802	3.1732	3.8481		1.7814	3.8111	2.5942	3.8111	4.3756
H10	2.2029	2.5128	1.1026	3.5189	2.7993	1.7802	3.8481	3.1732	1.7814		4.3756	3.8111	2.5942	3.8111
H11	2.2029	2.5128	3.5189	1.1026	2.7993	3.8481	1.7802	3.1732	3.8111	4.3756		1.7814	3.8111	2.5942
H12	2.2029	2.5128	2.7993	1.1026	3.5189	3.1732	1.7802	3.8481	2.5942	3.8111	1.7814		4.3756	3.8111
H13	2.2029	2.5128	2.7993	3.5189	1.1026	3.1732	3.8481	1.7802	3.8111	2.5942	3.8111	4.3756		1.7814
H14	2.2029	2.5128	3.5189	2.7993	1.1026	3.8481	3.1732	1.7802	4.3756	3.8111	2.5942	3.8111	1.7814

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H6	110.919	C1	C3	H9	111.417
C1	C3	H10	111.417	C1	C4	H7	110.919
C1	C4	H11	111.417	C1	C4	H12	111.417
C1	C5	H8	110.919	C1	C5	H13	111.417
C1	C5	H14	111.417	H2	C1	C3	107.687
H2	C1	C4	107.687	H2	C1	C5	107.687
C3	C1	C4	111.195	C3	C1	C5	111.195
C4	C1	C5	111.195	H6	C3	H9	107.563
H6	C3	H10	107.563	H7	C4	H11	107.563
H7	C4	H12	107.563	H8	C5	H13	107.563
H8	C5	H14	107.563	H9	C3	H10	107.775
H11	C4	H12	107.775	H13	C5	H14	107.775

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

using model chemistry: BLYP/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	-0.014
2	H	0.069
3	C	-0.272
4	C	-0.272
5	C	-0.272
6	H	0.086
7	H	0.086
8	H	0.086
9	H	0.084
10	H	0.084
11	H	0.084
12	H	0.084
13	H	0.084
14	H	0.084

<r²>	100.869
(<r²>)^1/2	10.043

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

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

States and conformations

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