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	hartrees
Energy at 0K	-156.442603
Energy at 298.15K	-156.452817
HF Energy	-156.442603
Nuclear repulsion energy	131.492129

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3373	3120	14.06
2	A₁	3251	3008	6.23
3	A₁	3207	2967	0.79
4	A₁	1652	1528	7.41
5	A₁	1546	1430	0.53
6	A₁	1278	1182	4.12
7	A₁	819	758	1.06
8	A₁	438	405	1.02
9	A₂	3367	3115	0.00
10	A₂	1642	1519	0.00
11	A₂	1020	944	0.00
12	A₂	198	184	0.00
13	E	3370	3118	5.63
13	E	3370	3118	5.63
14	E	3370	3118	1.52
14	E	3370	3118	1.52
15	E	3206	2966	6.47
15	E	3206	2966	6.47
16	E	1653	1530	1.89
16	E	1653	1530	1.89
17	E	1642	1519	0.15
17	E	1642	1519	0.15
18	E	1520	1406	0.25
18	E	1520	1406	0.25
19	E	1440	1333	8.62
19	E	1440	1333	8.62
20	E	1249	1155	5.21
20	E	1249	1155	5.21
21	E	1015	939	0.01
21	E	1015	939	0.01
22	E	978	905	2.40
22	E	978	905	2.40
23	E	356	329	0.04
23	E	356	329	0.04
24	E	228	211	0.01
24	E	228	211	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.385
H2	0.000	0.000	1.500
C3	0.000	1.498	-0.101
C4	1.297	-0.749	-0.101
C5	-1.297	-0.749	-0.101
H6	0.000	1.549	-1.208
H7	1.342	-0.775	-1.208
H8	-1.342	-0.775	-1.208
H9	0.899	2.029	0.273
H10	-0.899	2.029	0.273
H11	1.307	-1.793	0.273
H12	2.206	-0.236	0.273
H13	-2.206	-0.236	0.273
H14	-1.307	-1.793	0.273

	C1	H2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.1151	1.5747	1.5747	1.5747	2.2221	2.2221	2.2221	2.2216	2.2216	2.2216	2.2216	2.2216	2.2216
H2	1.1151		2.1922	2.1922	2.1922	3.1199	3.1199	3.1199	2.5355	2.5355	2.5355	2.5355	2.5355	2.5355
C3	1.5747	2.1922		2.5945	2.5945	1.1087	2.8620	2.8620	1.1087	1.1087	3.5605	2.8306	2.8306	3.5605
C4	1.5747	2.1922	2.5945		2.5945	2.8620	1.1087	2.8620	2.8306	3.5605	1.1087	1.1087	3.5605	2.8306
C5	1.5747	2.1922	2.5945	2.5945		2.8620	2.8620	1.1087	3.5605	2.8306	2.8306	3.5605	1.1087	1.1087
H6	2.2221	3.1199	1.1087	2.8620	2.8620		2.6833	2.6833	1.7976	1.7976	3.8822	3.2010	3.2010	3.8822
H7	2.2221	3.1199	2.8620	1.1087	2.8620	2.6833		2.6833	3.2010	3.8822	1.7976	1.7976	3.8822	3.2010
H8	2.2221	3.1199	2.8620	2.8620	1.1087	2.6833	2.6833		3.8822	3.2010	3.2010	3.8822	1.7976	1.7976
H9	2.2216	2.5355	1.1087	2.8306	3.5605	1.7976	3.2010	3.8822		1.7981	3.8431	2.6144	3.8431	4.4125
H10	2.2216	2.5355	1.1087	3.5605	2.8306	1.7976	3.8822	3.2010	1.7981		4.4125	3.8431	2.6144	3.8431
H11	2.2216	2.5355	3.5605	1.1087	2.8306	3.8822	1.7976	3.2010	3.8431	4.4125		1.7981	3.8431	2.6144
H12	2.2216	2.5355	2.8306	1.1087	3.5605	3.2010	1.7976	3.8822	2.6144	3.8431	1.7981		4.4125	3.8431
H13	2.2216	2.5355	2.8306	3.5605	1.1087	3.2010	3.8822	1.7976	3.8431	2.6144	3.8431	4.4125		1.7981
H14	2.2216	2.5355	3.5605	2.8306	1.1087	3.8822	3.2010	1.7976	4.4125	3.8431	2.6144	3.8431	1.7981

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H6	110.608	C1	C3	H9	110.571
C1	C3	H10	110.571	C1	C4	H7	110.608
C1	C4	H11	110.571	C1	C4	H12	110.571
C1	C5	H8	110.608	C1	C5	H13	110.571
C1	C5	H14	110.571	H2	C1	C3	107.958
H2	C1	C4	107.958	H2	C1	C5	107.958
C3	C1	C4	110.941	C3	C1	C5	110.941
C4	C1	C5	110.941	H6	C3	H9	108.324
H6	C3	H10	108.324	H7	C4	H11	108.324
H7	C4	H12	108.324	H8	C5	H13	108.324
H8	C5	H14	108.324	H9	C3	H10	108.363
H11	C4	H12	108.363	H13	C5	H14	108.363

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

using model chemistry: BLYP/STO-3G

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	-0.040
2	H	0.064
3	C	-0.212
4	C	-0.212
5	C	-0.212
6	H	0.068
7	H	0.068
8	H	0.068
9	H	0.068
10	H	0.068
11	H	0.068
12	H	0.068
13	H	0.068
14	H	0.068

<r²>	101.715
(<r²>)^1/2	10.085

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

using model chemistry: BLYP/STO-3G

States and conformations

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