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	hartrees
Energy at 0K	-158.225468
Energy at 298.15K	-158.235987
HF Energy	-158.225468
Nuclear repulsion energy	133.754850

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3051	3010	87.99
2	A₁	2975	2934	13.16
3	A₁	2953	2912	15.14
4	A₁	1477	1457	15.19
5	A₁	1388	1369	2.35
6	A₁	1175	1159	0.59
7	A₁	791	780	0.82
8	A₁	421	415	0.41
9	A₂	3052	3011	0.00
10	A₂	1444	1424	0.00
11	A₂	923	911	0.00
12	A₂	210	207	0.00
13	E	3056	3014	50.19
13	E	3056	3014	50.20
14	E	3044	3002	5.54
14	E	3044	3002	5.54
15	E	2968	2928	33.99
15	E	2968	2928	34.01
16	E	1473	1453	2.77
16	E	1473	1453	2.77
17	E	1451	1431	0.47
17	E	1451	1431	0.47
18	E	1360	1341	6.68
18	E	1360	1341	6.68
19	E	1315	1297	3.73
19	E	1315	1297	3.73
20	E	1164	1148	2.44
20	E	1164	1148	2.44
21	E	955	942	0.22
21	E	955	942	0.22
22	E	896	883	1.89
22	E	896	883	1.89
23	E	349	344	0.00
23	E	349	344	0.00
24	E	253	250	0.02
24	E	253	250	0.02

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.375
H2	0.000	0.000	1.483
C3	0.000	1.463	-0.096
C4	1.267	-0.731	-0.096
C5	-1.267	-0.731	-0.096
H6	0.000	1.519	-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	2.180	-0.229	0.265
H13	-2.180	-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		1.1080	1.5365	1.5365	1.5365	2.1869	2.1869	2.1869	2.1946	2.1946	2.1946	2.1946	2.1946	2.1946
H2	1.1080		2.1520	2.1520	2.1520	3.0818	3.0818	3.0818	2.5072	2.5072	2.5072	2.5072	2.5072	2.5072
C3	1.5365	2.1520		2.5335	2.5335	1.1046	2.8078	2.8078	1.1030	1.1030	3.5018	2.7829	2.7829	3.5018
C4	1.5365	2.1520	2.5335		2.5335	2.8078	1.1046	2.8078	2.7829	3.5018	1.1030	1.1030	3.5018	2.7829
C5	1.5365	2.1520	2.5335	2.5335		2.8078	2.8078	1.1046	3.5018	2.7829	2.7829	3.5018	1.1030	1.1030
H6	2.1869	3.0818	1.1046	2.8078	2.8078		2.6302	2.6302	1.7815	1.7815	3.8263	3.1545	3.1545	3.8263
H7	2.1869	3.0818	2.8078	1.1046	2.8078	2.6302		2.6302	3.1545	3.8263	1.7815	1.7815	3.8263	3.1545
H8	2.1869	3.0818	2.8078	2.8078	1.1046	2.6302	2.6302		3.8263	3.1545	3.1545	3.8263	1.7815	1.7815
H9	2.1946	2.5072	1.1030	2.7829	3.5018	1.7815	3.1545	3.8263		1.7832	3.7965	2.5766	3.7965	4.3598
H10	2.1946	2.5072	1.1030	3.5018	2.7829	1.7815	3.8263	3.1545	1.7832		4.3598	3.7965	2.5766	3.7965
H11	2.1946	2.5072	3.5018	1.1030	2.7829	3.8263	1.7815	3.1545	3.7965	4.3598		1.7832	3.7965	2.5766
H12	2.1946	2.5072	2.7829	1.1030	3.5018	3.1545	1.7815	3.8263	2.5766	3.7965	1.7832		4.3598	3.7965
H13	2.1946	2.5072	2.7829	3.5018	1.1030	3.1545	3.8263	1.7815	3.7965	2.5766	3.7965	4.3598		1.7832
H14	2.1946	2.5072	3.5018	2.7829	1.1030	3.8263	3.1545	1.7815	4.3598	3.7965	2.5766	3.7965	1.7832

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H6	110.726	C1	C3	H9	111.436
C1	C3	H10	111.436	C1	C4	H7	110.726
C1	C4	H11	111.436	C1	C4	H12	111.436
C1	C5	H8	110.726	C1	C5	H13	111.436
C1	C5	H14	111.436	H2	C1	C3	107.830
H2	C1	C4	107.830	H2	C1	C5	107.830
C3	C1	C4	111.061	C3	C1	C5	111.061
C4	C1	C5	111.061	H6	C3	H9	107.598
H6	C3	H10	107.598	H7	C4	H11	107.598
H7	C4	H12	107.598	H8	C5	H13	107.598
H8	C5	H14	107.598	H9	C3	H10	107.868
H11	C4	H12	107.868	H13	C5	H14	107.868

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

using model chemistry: PBEPBE/6-31G**

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	-0.087
2	H	0.107
3	C	-0.348
4	C	-0.348
5	C	-0.348
6	H	0.114
7	H	0.114
8	H	0.114
9	H	0.114
10	H	0.114
11	H	0.114
12	H	0.114
13	H	0.114
14	H	0.114

<r²>	99.801
(<r²>)^1/2	9.990

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

using model chemistry: PBEPBE/6-31G**

States and conformations

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