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	hartrees
Energy at 0K	-158.320084
Energy at 298.15K	-158.330736
HF Energy	-158.320084
Nuclear repulsion energy	135.040835

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3108	2988	90.48
2	A₁	3038	2919	15.94
3	A₁	3020	2903	9.37
4	A₁	1506	1447	20.00
5	A₁	1421	1365	4.05
6	A₁	1210	1163	0.26
7	A₁	814	782	0.74
8	A₁	430	414	0.25
9	A₂	3109	2989	0.00
10	A₂	1473	1416	0.00
11	A₂	950	913	0.00
12	A₂	211	203	0.00
13	E	3113	2992	51.36
13	E	3113	2992	51.38
14	E	3100	2979	6.65
14	E	3100	2979	6.65
15	E	3031	2913	33.11
15	E	3031	2913	33.09
16	E	1501	1443	4.19
16	E	1501	1443	4.19
17	E	1480	1422	0.45
17	E	1480	1422	0.45
18	E	1394	1340	10.79
18	E	1394	1340	10.78
19	E	1357	1304	1.61
19	E	1357	1304	1.61
20	E	1199	1152	2.24
20	E	1199	1152	2.24
21	E	983	945	0.14
21	E	983	945	0.14
22	E	920	884	1.31
22	E	920	884	1.31
23	E	357	343	0.01
23	E	357	343	0.01
24	E	255	246	0.02
24	E	255	246	0.02

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.373
H2	0.000	0.000	1.469
C3	0.000	1.449	-0.095
C4	1.255	-0.724	-0.095
C5	-1.255	-0.724	-0.095
H6	0.000	1.501	-1.188
H7	1.300	-0.750	-1.188
H8	-1.300	-0.750	-1.188
H9	0.883	1.983	0.262
H10	-0.883	1.983	0.262
H11	1.276	-1.756	0.262
H12	2.159	-0.227	0.262
H13	-2.159	-0.227	0.262
H14	-1.276	-1.756	0.262

	C1	H2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.0962	1.5226	1.5226	1.5226	2.1651	2.1651	2.1651	2.1739	2.1739	2.1739	2.1739	2.1739	2.1739
H2	1.0962		2.1321	2.1321	2.1321	3.0514	3.0514	3.0514	2.4841	2.4841	2.4841	2.4841	2.4841	2.4841
C3	1.5226	2.1321		2.5096	2.5096	1.0939	2.7786	2.7786	1.0922	1.0922	3.4685	2.7564	2.7564	3.4685
C4	1.5226	2.1321	2.5096		2.5096	2.7786	1.0939	2.7786	2.7564	3.4685	1.0922	1.0922	3.4685	2.7564
C5	1.5226	2.1321	2.5096	2.5096		2.7786	2.7786	1.0939	3.4685	2.7564	2.7564	3.4685	1.0922	1.0922
H6	2.1651	3.0514	1.0939	2.7786	2.7786		2.5995	2.5995	1.7647	1.7647	3.7868	3.1222	3.1222	3.7868
H7	2.1651	3.0514	2.7786	1.0939	2.7786	2.5995		2.5995	3.1222	3.7868	1.7647	1.7647	3.7868	3.1222
H8	2.1651	3.0514	2.7786	2.7786	1.0939	2.5995	2.5995		3.7868	3.1222	3.1222	3.7868	1.7647	1.7647
H9	2.1739	2.4841	1.0922	2.7564	3.4685	1.7647	3.1222	3.7868		1.7663	3.7604	2.5521	3.7604	4.3183
H10	2.1739	2.4841	1.0922	3.4685	2.7564	1.7647	3.7868	3.1222	1.7663		4.3183	3.7604	2.5521	3.7604
H11	2.1739	2.4841	3.4685	1.0922	2.7564	3.7868	1.7647	3.1222	3.7604	4.3183		1.7663	3.7604	2.5521
H12	2.1739	2.4841	2.7564	1.0922	3.4685	3.1222	1.7647	3.7868	2.5521	3.7604	1.7663		4.3183	3.7604
H13	2.1739	2.4841	2.7564	3.4685	1.0922	3.1222	3.7868	1.7647	3.7604	2.5521	3.7604	4.3183		1.7663
H14	2.1739	2.4841	3.4685	2.7564	1.0922	3.7868	3.1222	1.7647	4.3183	3.7604	2.5521	3.7604	1.7663

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H6	110.612	C1	C3	H9	111.420
C1	C3	H10	111.420	C1	C4	H7	110.612
C1	C4	H11	111.420	C1	C4	H12	111.420
C1	C5	H8	110.612	C1	C5	H13	111.420
C1	C5	H14	111.420	H2	C1	C3	107.894
H2	C1	C4	107.894	H2	C1	C5	107.894
C3	C1	C4	111.001	C3	C1	C5	111.001
C4	C1	C5	111.001	H6	C3	H9	107.650
H6	C3	H10	107.650	H7	C4	H11	107.650
H7	C4	H12	107.650	H8	C5	H13	107.650
H8	C5	H14	107.650	H9	C3	H10	107.918
H11	C4	H12	107.918	H13	C5	H14	107.918

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

using model chemistry: HSEh1PBE/cc-pVTZ

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	-0.048
2	H	0.084
3	C	-0.283
4	C	-0.283
5	C	-0.283
6	H	0.086
7	H	0.086
8	H	0.086
9	H	0.092
10	H	0.092
11	H	0.092
12	H	0.092
13	H	0.092
14	H	0.092

<r²>	98.504
(<r²>)^1/2	9.925

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

using model chemistry: HSEh1PBE/cc-pVTZ

States and conformations

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