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	hartrees
Energy at 0K	-158.521933
Energy at 298.15K	-158.532586
HF Energy	-158.521933
Nuclear repulsion energy	134.519563

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3079	2979	100.78
2	A₁	3020	2922	14.60
3	A₁	2997	2900	11.29
4	A₁	1514	1465	17.70
5	A₁	1428	1382	3.36
6	A₁	1211	1172	0.07
7	A₁	793	768	0.49
8	A₁	431	417	0.17
9	A₂	3078	2977	0.00
10	A₂	1482	1434	0.00
11	A₂	958	927	0.00
12	A₂	210	203	0.00
13	E	3081	2981	57.97
13	E	3081	2981	57.97
14	E	3069	2970	6.22
14	E	3069	2970	6.22
15	E	3013	2915	35.94
15	E	3013	2915	35.93
16	E	1506	1457	4.16
16	E	1506	1457	4.16
17	E	1489	1441	0.36
17	E	1489	1441	0.36
18	E	1400	1354	6.13
18	E	1400	1354	6.13
19	E	1360	1316	3.63
19	E	1360	1316	3.63
20	E	1191	1152	2.74
20	E	1191	1152	2.74
21	E	970	938	0.00
21	E	970	938	0.00
22	E	924	894	0.75
22	E	924	894	0.75
23	E	364	352	0.01
23	E	364	352	0.01
24	E	252	244	0.01
24	E	252	244	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.371
H2	0.000	0.000	1.466
C3	0.000	1.459	-0.096
C4	1.263	-0.729	-0.096
C5	-1.263	-0.729	-0.096
H6	0.000	1.516	-1.187
H7	1.313	-0.758	-1.187
H8	-1.313	-0.758	-1.187
H9	0.882	1.991	0.265
H10	-0.882	1.991	0.265
H11	1.283	-1.759	0.265
H12	2.165	-0.231	0.265
H13	-2.165	-0.231	0.265
H14	-1.283	-1.759	0.265

	C1	H2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.0946	1.5315	1.5315	1.5315	2.1737	2.1737	2.1737	2.1801	2.1801	2.1801	2.1801	2.1801	2.1801
H2	1.0946		2.1367	2.1367	2.1367	3.0552	3.0552	3.0552	2.4868	2.4868	2.4868	2.4868	2.4868	2.4868
C3	1.5315	2.1367		2.5264	2.5264	1.0928	2.7976	2.7976	1.0914	1.0914	3.4830	2.7701	2.7701	3.4830
C4	1.5315	2.1367	2.5264		2.5264	2.7976	1.0928	2.7976	2.7701	3.4830	1.0914	1.0914	3.4830	2.7701
C5	1.5315	2.1367	2.5264	2.5264		2.7976	2.7976	1.0928	3.4830	2.7701	2.7701	3.4830	1.0914	1.0914
H6	2.1737	3.0552	1.0928	2.7976	2.7976		2.6253	2.6253	1.7638	1.7638	3.8051	3.1380	3.1380	3.8051
H7	2.1737	3.0552	2.7976	1.0928	2.7976	2.6253		2.6253	3.1380	3.8051	1.7638	1.7638	3.8051	3.1380
H8	2.1737	3.0552	2.7976	2.7976	1.0928	2.6253	2.6253		3.8051	3.1380	3.1380	3.8051	1.7638	1.7638
H9	2.1801	2.4868	1.0914	2.7701	3.4830	1.7638	3.1380	3.8051		1.7644	3.7715	2.5659	3.7715	4.3303
H10	2.1801	2.4868	1.0914	3.4830	2.7701	1.7638	3.8051	3.1380	1.7644		4.3303	3.7715	2.5659	3.7715
H11	2.1801	2.4868	3.4830	1.0914	2.7701	3.8051	1.7638	3.1380	3.7715	4.3303		1.7644	3.7715	2.5659
H12	2.1801	2.4868	2.7701	1.0914	3.4830	3.1380	1.7638	3.8051	2.5659	3.7715	1.7644		4.3303	3.7715
H13	2.1801	2.4868	2.7701	3.4830	1.0914	3.1380	3.8051	1.7638	3.7715	2.5659	3.7715	4.3303		1.7644
H14	2.1801	2.4868	3.4830	2.7701	1.0914	3.8051	3.1380	1.7638	4.3303	3.7715	2.5659	3.7715	1.7644

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H6	110.741	C1	C3	H9	111.331
C1	C3	H10	111.331	C1	C4	H7	110.741
C1	C4	H11	111.331	C1	C4	H12	111.331
C1	C5	H8	110.741	C1	C5	H13	111.331
C1	C5	H14	111.331	H2	C1	C3	107.746
H2	C1	C4	107.746	H2	C1	C5	107.746
C3	C1	C4	111.140	C3	C1	C5	111.140
C4	C1	C5	111.140	H6	C3	H9	107.707
H6	C3	H10	107.707	H7	C4	H11	107.707
H7	C4	H12	107.707	H8	C5	H13	107.707
H8	C5	H14	107.707	H9	C3	H10	107.860
H11	C4	H12	107.860	H13	C5	H14	107.860

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

using model chemistry: B3LYPultrafine/aug-cc-pVTZ

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	0.777
2	H	0.222
3	C	-0.865
4	C	-0.865
5	C	-0.865
6	H	0.191
7	H	0.191
8	H	0.191
9	H	0.170
10	H	0.170
11	H	0.170
12	H	0.170
13	H	0.170
14	H	0.170

<r²>	99.543
(<r²>)^1/2	9.977

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

using model chemistry: B3LYPultrafine/aug-cc-pVTZ

States and conformations

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