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	hartrees
Energy at 0K	-158.226622
Energy at 298.15K	-158.237098
HF Energy	-158.226622
Nuclear repulsion energy	133.814122

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3042	3011	80.75
2	A₁	2967	2937	12.62
3	A₁	2942	2912	14.25
4	A₁	1462	1447	14.06
5	A₁	1375	1361	1.96
6	A₁	1171	1158	0.46
7	A₁	790	782	0.65
8	A₁	416	412	0.34
9	A₂	3044	3012	0.00
10	A₂	1429	1414	0.00
11	A₂	916	907	0.00
12	A₂	203	201	0.00
13	E	3048	3016	46.30
13	E	3048	3016	46.31
14	E	3035	3003	5.80
14	E	3035	3003	5.80
15	E	2961	2930	32.44
15	E	2961	2930	32.46
16	E	1458	1443	2.30
16	E	1458	1443	2.30
17	E	1435	1420	0.41
17	E	1435	1420	0.41
18	E	1344	1330	5.41
18	E	1344	1330	5.41
19	E	1308	1295	4.09
19	E	1308	1295	4.09
20	E	1160	1148	2.24
20	E	1160	1148	2.24
21	E	953	943	0.14
21	E	953	943	0.14
22	E	889	880	1.32
22	E	889	880	1.32
23	E	344	340	0.00
23	E	344	340	0.00
24	E	247	244	0.03
24	E	247	244	0.03

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.375
H2	0.000	0.000	1.482
C3	0.000	1.462	-0.096
C4	1.266	-0.731	-0.096
C5	-1.266	-0.731	-0.096
H6	0.000	1.518	-1.199
H7	1.315	-0.759	-1.199
H8	-1.315	-0.759	-1.199
H9	0.892	2.002	0.265
H10	-0.892	2.002	0.265
H11	1.288	-1.773	0.265
H12	2.179	-0.229	0.265
H13	-2.179	-0.229	0.265
H14	-1.288	-1.773	0.265

	C1	H2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.1075	1.5356	1.5356	1.5356	2.1863	2.1863	2.1863	2.1939	2.1939	2.1939	2.1939	2.1939	2.1939
H2	1.1075		2.1509	2.1509	2.1509	3.0808	3.0808	3.0808	2.5066	2.5066	2.5066	2.5066	2.5066	2.5066
C3	1.5356	2.1509		2.5321	2.5321	1.1045	2.8067	2.8067	1.1027	1.1027	3.5003	2.7816	2.7816	3.5003
C4	1.5356	2.1509	2.5321		2.5321	2.8067	1.1045	2.8067	2.7816	3.5003	1.1027	1.1027	3.5003	2.7816
C5	1.5356	2.1509	2.5321	2.5321		2.8067	2.8067	1.1045	3.5003	2.7816	2.7816	3.5003	1.1027	1.1027
H6	2.1863	3.0808	1.1045	2.8067	2.8067		2.6294	2.6294	1.7806	1.7806	3.8250	3.1531	3.1531	3.8250
H7	2.1863	3.0808	2.8067	1.1045	2.8067	2.6294		2.6294	3.1531	3.8250	1.7806	1.7806	3.8250	3.1531
H8	2.1863	3.0808	2.8067	2.8067	1.1045	2.6294	2.6294		3.8250	3.1531	3.1531	3.8250	1.7806	1.7806
H9	2.1939	2.5066	1.1027	2.7816	3.5003	1.7806	3.1531	3.8250		1.7830	3.7952	2.5754	3.7952	4.3584
H10	2.1939	2.5066	1.1027	3.5003	2.7816	1.7806	3.8250	3.1531	1.7830		4.3584	3.7952	2.5754	3.7952
H11	2.1939	2.5066	3.5003	1.1027	2.7816	3.8250	1.7806	3.1531	3.7952	4.3584		1.7830	3.7952	2.5754
H12	2.1939	2.5066	2.7816	1.1027	3.5003	3.1531	1.7806	3.8250	2.5754	3.7952	1.7830		4.3584	3.7952
H13	2.1939	2.5066	2.7816	3.5003	1.1027	3.1531	3.8250	1.7806	3.7952	2.5754	3.7952	4.3584		1.7830
H14	2.1939	2.5066	3.5003	2.7816	1.1027	3.8250	3.1531	1.7806	4.3584	3.7952	2.5754	3.7952	1.7830

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H6	110.743	C1	C3	H9	111.459
C1	C3	H10	111.459	C1	C4	H7	110.743
C1	C4	H11	111.459	C1	C4	H12	111.459
C1	C5	H8	110.743	C1	C5	H13	111.459
C1	C5	H14	111.459	H2	C1	C3	107.828
H2	C1	C4	107.828	H2	C1	C5	107.828
C3	C1	C4	111.063	C3	C1	C5	111.063
C4	C1	C5	111.063	H6	C3	H9	107.554
H6	C3	H10	107.554	H7	C4	H11	107.554
H7	C4	H12	107.554	H8	C5	H13	107.554
H8	C5	H14	107.554	H9	C3	H10	107.889
H11	C4	H12	107.889	H13	C5	H14	107.889

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

using model chemistry: PBEPBE/6-31G(2df,p)

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	0.038
2	H	0.086
3	C	-0.401
4	C	-0.401
5	C	-0.401
6	H	0.121
7	H	0.121
8	H	0.121
9	H	0.119
10	H	0.119
11	H	0.119
12	H	0.119
13	H	0.119
14	H	0.119

<r²>	99.716
(<r²>)^1/2	9.986

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

using model chemistry: PBEPBE/6-31G(2df,p)

States and conformations

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