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	hartrees
Energy at 0K	-158.311963
Energy at 298.15K	-158.322612
HF Energy	-158.311963
Nuclear repulsion energy	134.447459

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3138	2993	104.58
2	A₁	3052	2911	14.47
3	A₁	3035	2895	16.20
4	A₁	1550	1478	22.26
5	A₁	1463	1395	4.35
6	A₁	1240	1182	0.98
7	A₁	818	780	0.93
8	A₁	433	412	0.37
9	A₂	3137	2992	0.00
10	A₂	1523	1452	0.00
11	A₂	978	933	0.00
12	A₂	209	200	0.00
13	E	3142	2996	57.00
13	E	3142	2996	57.02
14	E	3129	2984	7.30
14	E	3129	2984	7.31
15	E	3047	2906	38.66
15	E	3047	2906	38.70
16	E	1546	1475	6.01
16	E	1546	1475	6.01
17	E	1529	1458	0.95
17	E	1529	1458	0.95
18	E	1437	1371	10.86
18	E	1437	1371	10.85
19	E	1386	1322	4.72
19	E	1386	1322	4.71
20	E	1223	1166	3.36
20	E	1223	1166	3.36
21	E	1001	955	0.06
21	E	1001	955	0.06
22	E	945	901	2.66
22	E	945	901	2.66
23	E	356	340	0.00
23	E	356	340	0.00
24	E	249	238	0.03
24	E	249	238	0.03

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.377
H2	0.000	0.000	1.477
C3	0.000	1.457	-0.096
C4	1.262	-0.728	-0.096
C5	-1.262	-0.728	-0.096
H6	0.000	1.504	-1.192
H7	1.302	-0.752	-1.192
H8	-1.302	-0.752	-1.192
H9	0.886	1.991	0.262
H10	-0.886	1.991	0.262
H11	1.281	-1.763	0.262
H12	2.167	-0.228	0.262
H13	-2.167	-0.228	0.262
H14	-1.281	-1.763	0.262

	C1	H2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.0995	1.5317	1.5317	1.5317	2.1731	2.1731	2.1731	2.1821	2.1821	2.1821	2.1821	2.1821	2.1821
H2	1.0995		2.1439	2.1439	2.1439	3.0628	3.0628	3.0628	2.4948	2.4948	2.4948	2.4948	2.4948	2.4948
C3	1.5317	2.1439		2.5231	2.5231	1.0963	2.7881	2.7881	1.0947	1.0947	3.4834	2.7683	2.7683	3.4834
C4	1.5317	2.1439	2.5231		2.5231	2.7881	1.0963	2.7881	2.7683	3.4834	1.0947	1.0947	3.4834	2.7683
C5	1.5317	2.1439	2.5231	2.5231		2.7881	2.7881	1.0963	3.4834	2.7683	2.7683	3.4834	1.0947	1.0947
H6	2.1731	3.0628	1.0963	2.7881	2.7881		2.6046	2.6046	1.7705	1.7705	3.7978	3.1318	3.1318	3.7978
H7	2.1731	3.0628	2.7881	1.0963	2.7881	2.6046		2.6046	3.1318	3.7978	1.7705	1.7705	3.7978	3.1318
H8	2.1731	3.0628	2.7881	2.7881	1.0963	2.6046	2.6046		3.7978	3.1318	3.1318	3.7978	1.7705	1.7705
H9	2.1821	2.4948	1.0947	2.7683	3.4834	1.7705	3.1318	3.7978		1.7718	3.7742	2.5623	3.7742	4.3341
H10	2.1821	2.4948	1.0947	3.4834	2.7683	1.7705	3.7978	3.1318	1.7718		4.3341	3.7742	2.5623	3.7742
H11	2.1821	2.4948	3.4834	1.0947	2.7683	3.7978	1.7705	3.1318	3.7742	4.3341		1.7718	3.7742	2.5623
H12	2.1821	2.4948	2.7683	1.0947	3.4834	3.1318	1.7705	3.7978	2.5623	3.7742	1.7718		4.3341	3.7742
H13	2.1821	2.4948	2.7683	3.4834	1.0947	3.1318	3.7978	1.7705	3.7742	2.5623	3.7742	4.3341		1.7718
H14	2.1821	2.4948	3.4834	2.7683	1.0947	3.7978	3.1318	1.7705	4.3341	3.7742	2.5623	3.7742	1.7718

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H6	110.465	C1	C3	H9	111.275
C1	C3	H10	111.275	C1	C4	H7	110.465
C1	C4	H11	111.275	C1	C4	H12	111.275
C1	C5	H8	110.465	C1	C5	H13	111.275
C1	C5	H14	111.275	H2	C1	C3	108.006
H2	C1	C4	108.006	H2	C1	C5	108.006
C3	C1	C4	110.895	C3	C1	C5	110.895
C4	C1	C5	110.895	H6	C3	H9	107.816
H6	C3	H10	107.816	H7	C4	H11	107.816
H7	C4	H12	107.816	H8	C5	H13	107.816
H8	C5	H14	107.816	H9	C3	H10	108.050
H11	C4	H12	108.050	H13	C5	H14	108.050

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

using model chemistry: B1B95/6-31G

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	-0.154
2	H	0.149
3	C	-0.439
4	C	-0.439
5	C	-0.439
6	H	0.146
7	H	0.146
8	H	0.146
9	H	0.148
10	H	0.148
11	H	0.148
12	H	0.148
13	H	0.148
14	H	0.148

<r²>	98.931
(<r²>)^1/2	9.946

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

using model chemistry: B1B95/6-31G

States and conformations

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