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	hartrees
Energy at 0K	-28.598844
Energy at 298.15K	-28.609456
HF Energy	-28.598844
Nuclear repulsion energy	78.389352

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3063	2985	170.96
2	A₁	2976	2900	11.35
3	A₁	2962	2887	26.01
4	A₁	1532	1493	20.86
5	A₁	1442	1405	4.24
6	A₁	1215	1184	0.28
7	A₁	786	766	0.77
8	A₁	433	422	0.31
9	A₂	3054	2976	0.00
10	A₂	1505	1466	0.00
11	A₂	959	934	0.00
12	A₂	197	192	0.00
13	E	3062	2984	95.58
13	E	3062	2984	95.68
14	E	3048	2970	6.77
14	E	3048	2970	6.77
15	E	2966	2891	54.61
15	E	2966	2891	54.62
16	E	1527	1488	5.72
16	E	1527	1488	5.72
17	E	1510	1472	0.58
17	E	1510	1472	0.58
18	E	1416	1380	10.35
18	E	1416	1380	10.35
19	E	1361	1327	5.04
19	E	1361	1327	5.03
20	E	1197	1166	4.13
20	E	1197	1166	4.13
21	E	975	950	0.01
21	E	975	950	0.01
22	E	926	903	1.45
22	E	926	903	1.45
23	E	356	346	0.00
23	E	355	346	0.00
24	E	243	237	0.03
24	E	243	237	0.03

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.386
H2	0.000	0.000	1.489
C3	0.000	1.479	-0.091
C4	1.281	-0.739	-0.091
C5	-1.281	-0.739	-0.091
H6	0.000	1.533	-1.190
H7	1.328	-0.767	-1.190
H8	-1.328	-0.767	-1.190
H9	0.889	2.014	0.272
H10	-0.889	2.014	0.272
H11	1.300	-1.777	0.272
H12	2.189	-0.237	0.272
H13	-2.189	-0.237	0.272
H14	-1.300	-1.777	0.272

	C1	H2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.1035	1.5538	1.5538	1.5538	2.1990	2.1990	2.1990	2.2045	2.2045	2.2045	2.2045	2.2045	2.2045
H2	1.1035		2.1643	2.1643	2.1643	3.0874	3.0874	3.0874	2.5158	2.5158	2.5158	2.5158	2.5158	2.5158
C3	1.5538	2.1643		2.5614	2.5614	1.1008	2.8310	2.8310	1.0994	1.0994	3.5244	2.8047	2.8047	3.5244
C4	1.5538	2.1643	2.5614		2.5614	2.8310	1.1008	2.8310	2.8047	3.5244	1.0994	1.0994	3.5244	2.8047
C5	1.5538	2.1643	2.5614	2.5614		2.8310	2.8310	1.1008	3.5244	2.8047	2.8047	3.5244	1.0994	1.0994
H6	2.1990	3.0874	1.1008	2.8310	2.8310		2.6560	2.6560	1.7775	1.7775	3.8453	3.1723	3.1723	3.8453
H7	2.1990	3.0874	2.8310	1.1008	2.8310	2.6560		2.6560	3.1723	3.8453	1.7775	1.7775	3.8453	3.1723
H8	2.1990	3.0874	2.8310	2.8310	1.1008	2.6560	2.6560		3.8453	3.1723	3.1723	3.8453	1.7775	1.7775
H9	2.2045	2.5158	1.0994	2.8047	3.5244	1.7775	3.1723	3.8453		1.7783	3.8132	2.5993	3.8132	4.3776
H10	2.2045	2.5158	1.0994	3.5244	2.8047	1.7775	3.8453	3.1723	1.7783		4.3776	3.8132	2.5993	3.8132
H11	2.2045	2.5158	3.5244	1.0994	2.8047	3.8453	1.7775	3.1723	3.8132	4.3776		1.7783	3.8132	2.5993
H12	2.2045	2.5158	2.8047	1.0994	3.5244	3.1723	1.7775	3.8453	2.5993	3.8132	1.7783		4.3776	3.8132
H13	2.2045	2.5158	2.8047	3.5244	1.0994	3.1723	3.8453	1.7775	3.8132	2.5993	3.8132	4.3776		1.7783
H14	2.2045	2.5158	3.5244	2.8047	1.0994	3.8453	3.1723	1.7775	4.3776	3.8132	2.5993	3.8132	1.7783

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H6	110.711	C1	C3	H9	111.228
C1	C3	H10	111.228	C1	C4	H7	110.711
C1	C4	H11	111.228	C1	C4	H12	111.228
C1	C5	H8	110.711	C1	C5	H13	111.228
C1	C5	H14	111.228	H2	C1	C3	107.868
H2	C1	C4	107.868	H2	C1	C5	107.868
C3	C1	C4	111.026	C3	C1	C5	111.026
C4	C1	C5	111.026	H6	C3	H9	107.785
H6	C3	H10	107.785	H7	C4	H11	107.785
H7	C4	H12	107.785	H8	C5	H13	107.785
H8	C5	H14	107.785	H9	C3	H10	107.953
H11	C4	H12	107.953	H13	C5	H14	107.953

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

using model chemistry: B3LYP/CEP-121G

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	0.086
2	H	0.117
3	C	-0.483
4	C	-0.483
5	C	-0.483
6	H	0.134
7	H	0.134
8	H	0.134
9	H	0.141
10	H	0.141
11	H	0.141
12	H	0.141
13	H	0.141
14	H	0.141

<r²>	88.050
(<r²>)^1/2	9.383

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

using model chemistry: B3LYP/CEP-121G

States and conformations

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