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	hartrees
Energy at 0K	-158.516130
Energy at 298.15K	-158.526765
HF Energy	-158.516130
Nuclear repulsion energy	134.513752

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3076	2974	97.82
2	A₁	3016	2917	15.16
3	A₁	2987	2888	12.54
4	A₁	1514	1464	19.03
5	A₁	1429	1382	3.00
6	A₁	1210	1170	0.10
7	A₁	794	768	0.49
8	A₁	435	421	0.17
9	A₂	3075	2973	0.00
10	A₂	1484	1435	0.00
11	A₂	955	923	0.00
12	A₂	208	201	0.00
13	E	3079	2978	58.87
13	E	3079	2978	58.85
14	E	3066	2965	6.31
14	E	3066	2965	6.31
15	E	3008	2909	35.40
15	E	3008	2909	35.42
16	E	1509	1459	4.64
16	E	1509	1459	4.64
17	E	1490	1441	0.38
17	E	1490	1441	0.38
18	E	1400	1354	6.39
18	E	1400	1354	6.38
19	E	1358	1314	3.58
19	E	1358	1314	3.58
20	E	1190	1151	2.79
20	E	1190	1151	2.79
21	E	969	937	0.00
21	E	969	937	0.00
22	E	922	892	0.78
22	E	922	892	0.78
23	E	361	349	0.01
23	E	361	349	0.01
24	E	252	244	0.02
24	E	252	244	0.02

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.372
H2	0.000	0.000	1.468
C3	0.000	1.458	-0.096
C4	1.263	-0.729	-0.096
C5	-1.263	-0.729	-0.096
H6	0.000	1.516	-1.187
H7	1.313	-0.758	-1.187
H8	-1.313	-0.758	-1.187
H9	0.882	1.991	0.264
H10	-0.882	1.991	0.264
H11	1.284	-1.760	0.264
H12	2.166	-0.232	0.264
H13	-2.166	-0.232	0.264
H14	-1.284	-1.760	0.264

	C1	H2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.0958	1.5313	1.5313	1.5313	2.1748	2.1748	2.1748	2.1807	2.1807	2.1807	2.1807	2.1807	2.1807
H2	1.0958		2.1379	2.1379	2.1379	3.0574	3.0574	3.0574	2.4887	2.4887	2.4887	2.4887	2.4887	2.4887
C3	1.5313	2.1379		2.5256	2.5256	1.0932	2.7976	2.7976	1.0915	1.0915	3.4828	2.7704	2.7704	3.4828
C4	1.5313	2.1379	2.5256		2.5256	2.7976	1.0932	2.7976	2.7704	3.4828	1.0915	1.0915	3.4828	2.7704
C5	1.5313	2.1379	2.5256	2.5256		2.7976	2.7976	1.0932	3.4828	2.7704	2.7704	3.4828	1.0915	1.0915
H6	2.1748	3.0574	1.0932	2.7976	2.7976		2.6256	2.6256	1.7634	1.7634	3.8054	3.1384	3.1384	3.8054
H7	2.1748	3.0574	2.7976	1.0932	2.7976	2.6256		2.6256	3.1384	3.8054	1.7634	1.7634	3.8054	3.1384
H8	2.1748	3.0574	2.7976	2.7976	1.0932	2.6256	2.6256		3.8054	3.1384	3.1384	3.8054	1.7634	1.7634
H9	2.1807	2.4887	1.0915	2.7704	3.4828	1.7634	3.1384	3.8054		1.7640	3.7723	2.5672	3.7723	4.3312
H10	2.1807	2.4887	1.0915	3.4828	2.7704	1.7634	3.8054	3.1384	1.7640		4.3312	3.7723	2.5672	3.7723
H11	2.1807	2.4887	3.4828	1.0915	2.7704	3.8054	1.7634	3.1384	3.7723	4.3312		1.7640	3.7723	2.5672
H12	2.1807	2.4887	2.7704	1.0915	3.4828	3.1384	1.7634	3.8054	2.5672	3.7723	1.7640		4.3312	3.7723
H13	2.1807	2.4887	2.7704	3.4828	1.0915	3.1384	3.8054	1.7634	3.7723	2.5672	3.7723	4.3312		1.7640
H14	2.1807	2.4887	3.4828	2.7704	1.0915	3.8054	3.1384	1.7634	4.3312	3.7723	2.5672	3.7723	1.7640

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H6	110.813	C1	C3	H9	111.384
C1	C3	H10	111.384	C1	C4	H7	110.813
C1	C4	H11	111.384	C1	C4	H12	111.384
C1	C5	H8	110.813	C1	C5	H13	111.384
C1	C5	H14	111.384	H2	C1	C3	107.786
H2	C1	C4	107.786	H2	C1	C5	107.786
C3	C1	C4	111.103	C3	C1	C5	111.103
C4	C1	C5	111.103	H6	C3	H9	107.635
H6	C3	H10	107.635	H7	C4	H11	107.635
H7	C4	H12	107.635	H8	C5	H13	107.635
H8	C5	H14	107.635	H9	C3	H10	107.814
H11	C4	H12	107.814	H13	C5	H14	107.814

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

using model chemistry: B3LYP/6-311+G(3df,2p)

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	-0.097
2	H	0.124
3	C	-0.434
4	C	-0.434
5	C	-0.434
6	H	0.146
7	H	0.146
8	H	0.146
9	H	0.139
10	H	0.139
11	H	0.139
12	H	0.139
13	H	0.139
14	H	0.139

<r²>	99.538
(<r²>)^1/2	9.977

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

using model chemistry: B3LYP/6-311+G(3df,2p)

States and conformations

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