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	hartrees
Energy at 0K	-158.521937
Energy at 298.15K	-158.532580
HF Energy	-158.521937
Nuclear repulsion energy	134.540188

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3078	2978	99.38
2	A₁	3019	2921	15.67
3	A₁	2992	2894	12.26
4	A₁	1512	1463	18.02
5	A₁	1429	1382	2.95
6	A₁	1212	1172	0.08
7	A₁	795	769	0.50
8	A₁	436	422	0.19
9	A₂	3077	2977	0.00
10	A₂	1482	1434	0.00
11	A₂	956	925	0.00
12	A₂	206	199	0.00
13	E	3081	2981	58.78
13	E	3081	2981	58.81
14	E	3068	2968	6.08
14	E	3068	2968	6.07
15	E	3012	2914	35.37
15	E	3012	2914	35.38
16	E	1507	1458	4.09
16	E	1507	1458	4.09
17	E	1488	1440	0.36
17	E	1488	1440	0.36
18	E	1400	1354	6.39
18	E	1400	1354	6.39
19	E	1361	1316	3.49
19	E	1361	1316	3.49
20	E	1192	1153	2.67
20	E	1192	1153	2.67
21	E	970	938	0.00
21	E	970	938	0.00
22	E	923	893	0.75
22	E	923	893	0.75
23	E	361	349	0.01
23	E	361	349	0.01
24	E	252	243	0.02
24	E	252	243	0.02

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.371
H2	0.000	0.000	1.466
C3	0.000	1.458	-0.095
C4	1.263	-0.729	-0.095
C5	-1.263	-0.729	-0.095
H6	0.000	1.517	-1.187
H7	1.313	-0.758	-1.187
H8	-1.313	-0.758	-1.187
H9	0.882	1.991	0.265
H10	-0.882	1.991	0.265
H11	1.283	-1.759	0.265
H12	2.165	-0.231	0.265
H13	-2.165	-0.231	0.265
H14	-1.283	-1.759	0.265

	C1	H2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.0953	1.5308	1.5308	1.5308	2.1740	2.1740	2.1740	2.1799	2.1799	2.1799	2.1799	2.1799	2.1799
H2	1.0953		2.1363	2.1363	2.1363	3.0558	3.0558	3.0558	2.4867	2.4867	2.4867	2.4867	2.4867	2.4867
C3	1.5308	2.1363		2.5256	2.5256	1.0931	2.7981	2.7981	1.0915	1.0915	3.4824	2.7697	2.7697	3.4824
C4	1.5308	2.1363	2.5256		2.5256	2.7981	1.0931	2.7981	2.7697	3.4824	1.0915	1.0915	3.4824	2.7697
C5	1.5308	2.1363	2.5256	2.5256		2.7981	2.7981	1.0931	3.4824	2.7697	2.7697	3.4824	1.0915	1.0915
H6	2.1740	3.0558	1.0931	2.7981	2.7981		2.6269	2.6269	1.7635	1.7635	3.8058	3.1384	3.1384	3.8058
H7	2.1740	3.0558	2.7981	1.0931	2.7981	2.6269		2.6269	3.1384	3.8058	1.7635	1.7635	3.8058	3.1384
H8	2.1740	3.0558	2.7981	2.7981	1.0931	2.6269	2.6269		3.8058	3.1384	3.1384	3.8058	1.7635	1.7635
H9	2.1799	2.4867	1.0915	2.7697	3.4824	1.7635	3.1384	3.8058		1.7644	3.7712	2.5656	3.7712	4.3300
H10	2.1799	2.4867	1.0915	3.4824	2.7697	1.7635	3.8058	3.1384	1.7644		4.3300	3.7712	2.5656	3.7712
H11	2.1799	2.4867	3.4824	1.0915	2.7697	3.8058	1.7635	3.1384	3.7712	4.3300		1.7644	3.7712	2.5656
H12	2.1799	2.4867	2.7697	1.0915	3.4824	3.1384	1.7635	3.8058	2.5656	3.7712	1.7644		4.3300	3.7712
H13	2.1799	2.4867	2.7697	3.4824	1.0915	3.1384	3.8058	1.7635	3.7712	2.5656	3.7712	4.3300		1.7644
H14	2.1799	2.4867	3.4824	2.7697	1.0915	3.8058	3.1384	1.7635	4.3300	3.7712	2.5656	3.7712	1.7644

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H6	110.790	C1	C3	H9	111.363
C1	C3	H10	111.363	C1	C4	H7	110.790
C1	C4	H11	111.363	C1	C4	H12	111.363
C1	C5	H8	110.790	C1	C5	H13	111.363
C1	C5	H14	111.363	H2	C1	C3	107.722
H2	C1	C4	107.722	H2	C1	C5	107.722
C3	C1	C4	111.162	C3	C1	C5	111.162
C4	C1	C5	111.162	H6	C3	H9	107.652
H6	C3	H10	107.652	H7	C4	H11	107.652
H7	C4	H12	107.652	H8	C5	H13	107.652
H8	C5	H14	107.652	H9	C3	H10	107.850
H11	C4	H12	107.850	H13	C5	H14	107.850

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

using model chemistry: B3LYP/aug-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	0.780
2	H	0.222
3	C	-0.866
4	C	-0.866
5	C	-0.866
6	H	0.191
7	H	0.191
8	H	0.191
9	H	0.170
10	H	0.170
11	H	0.170
12	H	0.170
13	H	0.170
14	H	0.170

<r²>	99.520
(<r²>)^1/2	9.976

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

using model chemistry: B3LYP/aug-cc-pVTZ

States and conformations

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