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	hartrees
Energy at 0K	-158.374593
Energy at 298.15K	-158.385119
HF Energy	-158.374593
Nuclear repulsion energy	133.255882

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3005	2998	135.55
2	A₁	2949	2942	17.13
3	A₁	2915	2908	15.93
4	A₁	1496	1493	20.12
5	A₁	1406	1402	3.00
6	A₁	1182	1179	0.14
7	A₁	769	767	0.61
8	A₁	429	428	0.21
9	A₂	3000	2993	0.00
10	A₂	1464	1460	0.00
11	A₂	936	934	0.00
12	A₂	204	203	0.00
13	E	3006	2999	78.81
13	E	3006	2999	78.78
14	E	2994	2986	5.51
14	E	2994	2986	5.51
15	E	2941	2933	41.98
15	E	2941	2933	41.99
16	E	1489	1486	5.02
16	E	1489	1486	5.02
17	E	1470	1467	0.34
17	E	1470	1467	0.34
18	E	1375	1372	5.89
18	E	1375	1372	5.89
19	E	1328	1324	4.31
19	E	1328	1324	4.31
20	E	1160	1157	3.18
20	E	1160	1157	3.18
21	E	942	940	0.04
21	E	942	940	0.04
22	E	902	900	0.89
22	E	902	900	0.89
23	E	355	354	0.02
23	E	355	354	0.02
24	E	248	247	0.01
24	E	248	247	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.372
H2	0.000	0.000	1.478
C3	0.000	1.473	-0.096
C4	1.275	-0.736	-0.096
C5	-1.275	-0.736	-0.096
H6	0.000	1.538	-1.197
H7	1.332	-0.769	-1.197
H8	-1.332	-0.769	-1.197
H9	0.889	2.011	0.268
H10	-0.889	2.011	0.268
H11	1.298	-1.775	0.268
H12	2.186	-0.236	0.268
H13	-2.186	-0.236	0.268
H14	-1.298	-1.775	0.268

	C1	H2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.1056	1.5454	1.5454	1.5454	2.1974	2.1974	2.1974	2.2014	2.2014	2.2014	2.2014	2.2014	2.2014
H2	1.1056		2.1556	2.1556	2.1556	3.0855	3.0855	3.0855	2.5100	2.5100	2.5100	2.5100	2.5100	2.5100
C3	1.5454	2.1556		2.5507	2.5507	1.1024	2.8305	2.8305	1.1009	1.1009	3.5163	2.7985	2.7985	3.5163
C4	1.5454	2.1556	2.5507		2.5507	2.8305	1.1024	2.8305	2.7985	3.5163	1.1009	1.1009	3.5163	2.7985
C5	1.5454	2.1556	2.5507	2.5507		2.8305	2.8305	1.1024	3.5163	2.7985	2.7985	3.5163	1.1009	1.1009
H6	2.1974	3.0855	1.1024	2.8305	2.8305		2.6646	2.6646	1.7768	1.7768	3.8480	3.1737	3.1737	3.8480
H7	2.1974	3.0855	2.8305	1.1024	2.8305	2.6646		2.6646	3.1737	3.8480	1.7768	1.7768	3.8480	3.1737
H8	2.1974	3.0855	2.8305	2.8305	1.1024	2.6646	2.6646		3.8480	3.1737	3.1737	3.8480	1.7768	1.7768
H9	2.2014	2.5100	1.1009	2.7985	3.5163	1.7768	3.1737	3.8480		1.7771	3.8085	2.5952	3.8085	4.3723
H10	2.2014	2.5100	1.1009	3.5163	2.7985	1.7768	3.8480	3.1737	1.7771		4.3723	3.8085	2.5952	3.8085
H11	2.2014	2.5100	3.5163	1.1009	2.7985	3.8480	1.7768	3.1737	3.8085	4.3723		1.7771	3.8085	2.5952
H12	2.2014	2.5100	2.7985	1.1009	3.5163	3.1737	1.7768	3.8480	2.5952	3.8085	1.7771		4.3723	3.8085
H13	2.2014	2.5100	2.7985	3.5163	1.1009	3.1737	3.8480	1.7768	3.8085	2.5952	3.8085	4.3723		1.7771
H14	2.2014	2.5100	3.5163	2.7985	1.1009	3.8480	3.1737	1.7768	4.3723	3.8085	2.5952	3.8085	1.7771

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H6	111.069	C1	C3	H9	111.474
C1	C3	H10	111.474	C1	C4	H7	111.069
C1	C4	H11	111.474	C1	C4	H12	111.474
C1	C5	H8	111.069	C1	C5	H13	111.474
C1	C5	H14	111.474	H2	C1	C3	107.650
H2	C1	C4	107.650	H2	C1	C5	107.650
C3	C1	C4	111.229	C3	C1	C5	111.229
C4	C1	C5	111.229	H6	C3	H9	107.499
H6	C3	H10	107.499	H7	C4	H11	107.499
H7	C4	H12	107.499	H8	C5	H13	107.499
H8	C5	H14	107.499	H9	C3	H10	107.623
H11	C4	H12	107.623	H13	C5	H14	107.623

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	-0.184
2	H	0.180
3	C	-0.573
4	C	-0.573
5	C	-0.573
6	H	0.188
7	H	0.188
8	H	0.188
9	H	0.193
10	H	0.193
11	H	0.193
12	H	0.193
13	H	0.193
14	H	0.193

<r²>	101.353
(<r²>)^1/2	10.067

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)