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	hartrees
Energy at 0K	-158.270982
Energy at 298.15K	-158.264171
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3106	2983	108.61
2	A₁	3041	2921	12.84
3	A₁	3012	2893	18.54
4	A₁	1543	1481	13.89
5	A₁	1457	1399	1.93
6	A₁	1225	1177	0.30
7	A₁	802	770	0.56
8	A₁	435	418	0.29
9	A₂	3103	2980	0.00
10	A₂	1512	1452	0.00
11	A₂	965	927	0.00
12	A₂	212	203	0.00
13	E	3108	2985	63.23
13	E	3108	2985	63.24
14	E	3096	2973	4.70
14	E	3096	2973	4.70
15	E	3033	2913	34.66
15	E	3033	2913	34.67
16	E	1538	1477	2.74
16	E	1538	1477	2.74
17	E	1518	1458	0.41
17	E	1518	1458	0.40
18	E	1428	1371	4.51
18	E	1428	1371	4.51
19	E	1377	1322	4.73
19	E	1377	1322	4.73
20	E	1205	1157	2.33
20	E	1205	1157	2.33
21	E	980	941	0.03
21	E	980	941	0.03
22	E	932	895	1.29
22	E	932	895	1.29
23	E	361	346	0.00
23	E	361	346	0.00
24	E	258	247	0.02
24	E	258	247	0.02

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.373
H2	0.000	0.000	1.473
C3	0.000	1.462	-0.096
C4	1.266	-0.731	-0.096
C5	-1.266	-0.731	-0.096
H6	0.000	1.521	-1.192
H7	1.317	-0.761	-1.192
H8	-1.317	-0.761	-1.192
H9	0.886	1.997	0.265
H10	-0.886	1.997	0.265
H11	1.287	-1.766	0.265
H12	2.173	-0.231	0.265
H13	-2.173	-0.231	0.265
H14	-1.287	-1.766	0.265

	C1	H2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.1006	1.5354	1.5354	1.5354	2.1824	2.1824	2.1824	2.1879	2.1879	2.1879	2.1879	2.1879	2.1879
H2	1.1006		2.1447	2.1447	2.1447	3.0690	3.0690	3.0690	2.4968	2.4968	2.4968	2.4968	2.4968	2.4968
C3	1.5354	2.1447		2.5325	2.5325	1.0981	2.8068	2.8068	1.0967	1.0967	3.4941	2.7785	2.7785	3.4941
C4	1.5354	2.1447	2.5325		2.5325	2.8068	1.0981	2.8068	2.7785	3.4941	1.0967	1.0967	3.4941	2.7785
C5	1.5354	2.1447	2.5325	2.5325		2.8068	2.8068	1.0981	3.4941	2.7785	2.7785	3.4941	1.0967	1.0967
H6	2.1824	3.0690	1.0981	2.8068	2.8068		2.6346	2.6346	1.7713	1.7713	3.8194	3.1493	3.1493	3.8194
H7	2.1824	3.0690	2.8068	1.0981	2.8068	2.6346		2.6346	3.1493	3.8194	1.7713	1.7713	3.8194	3.1493
H8	2.1824	3.0690	2.8068	2.8068	1.0981	2.6346	2.6346		3.8194	3.1493	3.1493	3.8194	1.7713	1.7713
H9	2.1879	2.4968	1.0967	2.7785	3.4941	1.7713	3.1493	3.8194		1.7726	3.7850	2.5735	3.7850	4.3460
H10	2.1879	2.4968	1.0967	3.4941	2.7785	1.7713	3.8194	3.1493	1.7726		4.3460	3.7850	2.5735	3.7850
H11	2.1879	2.4968	3.4941	1.0967	2.7785	3.8194	1.7713	3.1493	3.7850	4.3460		1.7726	3.7850	2.5735
H12	2.1879	2.4968	2.7785	1.0967	3.4941	3.1493	1.7713	3.8194	2.5735	3.7850	1.7726		4.3460	3.7850
H13	2.1879	2.4968	2.7785	3.4941	1.0967	3.1493	3.8194	1.7713	3.7850	2.5735	3.7850	4.3460		1.7726
H14	2.1879	2.4968	3.4941	2.7785	1.0967	3.8194	3.1493	1.7713	4.3460	3.7850	2.5735	3.7850	1.7726

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H6	110.846	C1	C3	H9	111.367
C1	C3	H10	111.367	C1	C4	H7	110.846
C1	C4	H11	111.367	C1	C4	H12	111.367
C1	C5	H8	110.846	C1	C5	H13	111.367
C1	C5	H14	111.367	H2	C1	C3	107.767
H2	C1	C4	107.767	H2	C1	C5	107.767
C3	C1	C4	111.120	C3	C1	C5	111.120
C4	C1	C5	111.120	H6	C3	H9	107.626
H6	C3	H10	107.626	H7	C4	H11	107.626
H7	C4	H12	107.626	H8	C5	H13	107.626
H8	C5	H14	107.626	H9	C3	H10	107.833
H11	C4	H12	107.833	H13	C5	H14	107.833

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

using model chemistry: G3B3

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	-0.061
2	H	0.123
3	C	-0.435
4	C	-0.435
5	C	-0.435
6	H	0.137
7	H	0.137
8	H	0.137
9	H	0.139
10	H	0.139
11	H	0.139
12	H	0.139
13	H	0.139
14	H	0.139

	x	y	z	Total
	0.000	0.000	0.085	0.085
CHELPG	0.000	0.002	0.058	0.058
AIM	0.000	0.000	0.013	0.013
ESP	0.003	0.001	-0.063	0.063

<r²>	99.606
(<r²>)^1/2	9.980

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

using model chemistry: G3B3

States and conformations

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