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	hartrees
Energy at 0K	-158.418998
Energy at 298.15K	-158.429626
HF Energy	-158.418998
Nuclear repulsion energy	134.371796

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3116	2991	99.74
2	A₁	3040	2918	14.69
3	A₁	3023	2902	16.69
4	A₁	1513	1453	22.68
5	A₁	1427	1370	4.33
6	A₁	1207	1158	0.20
7	A₁	807	775	0.68
8	A₁	433	416	0.20
9	A₂	3117	2992	0.00
10	A₂	1479	1420	0.00
11	A₂	949	911	0.00
12	A₂	208	200	0.00
13	E	3120	2996	56.16
13	E	3120	2996	56.16
14	E	3108	2984	6.20
14	E	3108	2984	6.21
15	E	3033	2912	43.20
15	E	3033	2912	43.21
16	E	1507	1447	5.73
16	E	1507	1447	5.74
17	E	1486	1427	0.45
17	E	1486	1427	0.45
18	E	1400	1344	11.56
18	E	1400	1344	11.56
19	E	1353	1299	2.21
19	E	1353	1299	2.21
20	E	1194	1146	2.44
20	E	1194	1146	2.45
21	E	978	939	0.07
21	E	978	939	0.07
22	E	921	884	1.36
22	E	921	884	1.36
23	E	359	345	0.03
23	E	359	345	0.03
24	E	257	247	0.02
24	E	257	247	0.02

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.373
H2	0.000	0.000	1.473
C3	0.000	1.458	-0.096
C4	1.262	-0.729	-0.096
C5	-1.262	-0.729	-0.096
H6	0.000	1.514	-1.192
H7	1.311	-0.757	-1.192
H8	-1.311	-0.757	-1.192
H9	0.886	1.993	0.264
H10	-0.886	1.993	0.264
H11	1.283	-1.764	0.264
H12	2.169	-0.230	0.264
H13	-2.169	-0.230	0.264
H14	-1.283	-1.764	0.264

	C1	H2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.1003	1.5309	1.5309	1.5309	2.1771	2.1771	2.1771	2.1838	2.1838	2.1838	2.1838	2.1838	2.1838
H2	1.1003		2.1413	2.1413	2.1413	3.0648	3.0648	3.0648	2.4935	2.4935	2.4935	2.4935	2.4935	2.4935
C3	1.5309	2.1413		2.5245	2.5245	1.0975	2.7973	2.7973	1.0958	1.0958	3.4859	2.7714	2.7714	3.4859
C4	1.5309	2.1413	2.5245		2.5245	2.7973	1.0975	2.7973	2.7714	3.4859	1.0958	1.0958	3.4859	2.7714
C5	1.5309	2.1413	2.5245	2.5245		2.7973	2.7973	1.0975	3.4859	2.7714	2.7714	3.4859	1.0958	1.0958
H6	2.1771	3.0648	1.0975	2.7973	2.7973		2.6226	2.6226	1.7703	1.7703	3.8093	3.1410	3.1410	3.8093
H7	2.1771	3.0648	2.7973	1.0975	2.7973	2.6226		2.6226	3.1410	3.8093	1.7703	1.7703	3.8093	3.1410
H8	2.1771	3.0648	2.7973	2.7973	1.0975	2.6226	2.6226		3.8093	3.1410	3.1410	3.8093	1.7703	1.7703
H9	2.1838	2.4935	1.0958	2.7714	3.4859	1.7703	3.1410	3.8093		1.7711	3.7778	2.5668	3.7778	4.3379
H10	2.1838	2.4935	1.0958	3.4859	2.7714	1.7703	3.8093	3.1410	1.7711		4.3379	3.7778	2.5668	3.7778
H11	2.1838	2.4935	3.4859	1.0958	2.7714	3.8093	1.7703	3.1410	3.7778	4.3379		1.7711	3.7778	2.5668
H12	2.1838	2.4935	2.7714	1.0958	3.4859	3.1410	1.7703	3.8093	2.5668	3.7778	1.7711		4.3379	3.7778
H13	2.1838	2.4935	2.7714	3.4859	1.0958	3.1410	3.8093	1.7703	3.7778	2.5668	3.7778	4.3379		1.7711
H14	2.1838	2.4935	3.4859	2.7714	1.0958	3.8093	3.1410	1.7703	4.3379	3.7778	2.5668	3.7778	1.7711

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H6	110.772	C1	C3	H9	111.401
C1	C3	H10	111.401	C1	C4	H7	110.772
C1	C4	H11	111.401	C1	C4	H12	111.401
C1	C5	H8	110.772	C1	C5	H13	111.401
C1	C5	H14	111.401	H2	C1	C3	107.814
H2	C1	C4	107.814	H2	C1	C5	107.814
C3	C1	C4	111.076	C3	C1	C5	111.076
C4	C1	C5	111.076	H6	C3	H9	107.634
H6	C3	H10	107.634	H7	C4	H11	107.634
H7	C4	H12	107.634	H8	C5	H13	107.634
H8	C5	H14	107.634	H9	C3	H10	107.821
H11	C4	H12	107.821	H13	C5	H14	107.821

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

using model chemistry: B3PW91/6-31+G**

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	0.241
2	H	0.148
3	C	-0.598
4	C	-0.598
5	C	-0.598
6	H	0.156
7	H	0.156
8	H	0.156
9	H	0.156
10	H	0.156
11	H	0.156
12	H	0.156
13	H	0.156
14	H	0.156

<r²>	99.411
(<r²>)^1/2	9.970

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

using model chemistry: B3PW91/6-31+G**

States and conformations

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