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	hartrees
Energy at 0K	-28.640749
Energy at 298.15K	-28.651309
HF Energy	-28.640749
Nuclear repulsion energy	78.631548

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3073	2979	156.47
2	A₁	3006	2914	14.84
3	A₁	2988	2896	18.66
4	A₁	1524	1477	17.96
5	A₁	1435	1391	3.02
6	A₁	1202	1165	0.00
7	A₁	786	762	0.44
8	A₁	428	414	0.11
9	A₂	3068	2974	0.00
10	A₂	1492	1446	0.00
11	A₂	946	917	0.00
12	A₂	201	194	0.00
13	E	3073	2979	90.01
13	E	3073	2979	89.93
14	E	3061	2967	5.40
14	E	3061	2967	5.41
15	E	2997	2906	46.77
15	E	2997	2906	46.77
16	E	1517	1471	3.87
16	E	1517	1471	3.87
17	E	1498	1452	0.34
17	E	1498	1452	0.34
18	E	1407	1364	6.18
18	E	1407	1364	6.17
19	E	1352	1311	3.56
19	E	1352	1311	3.56
20	E	1183	1147	2.74
20	E	1183	1147	2.74
21	E	962	932	0.00
21	E	962	932	0.00
22	E	915	887	0.78
22	E	915	887	0.78
23	E	353	343	0.04
23	E	353	343	0.04
24	E	250	242	0.02
24	E	250	242	0.02

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.384
H2	0.000	0.000	1.486
C3	0.000	1.471	-0.090
C4	1.274	-0.736	-0.090
C5	-1.274	-0.736	-0.090
H6	0.000	1.529	-1.189
H7	1.325	-0.765	-1.189
H8	-1.325	-0.765	-1.189
H9	0.888	2.009	0.271
H10	-0.888	2.009	0.271
H11	1.296	-1.773	0.271
H12	2.183	-0.236	0.271
H13	-2.183	-0.236	0.271
H14	-1.296	-1.773	0.271

	C1	H2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.1023	1.5459	1.5459	1.5459	2.1938	2.1938	2.1938	2.1990	2.1990	2.1990	2.1990	2.1990	2.1990
H2	1.1023		2.1564	2.1564	2.1564	3.0814	3.0814	3.0814	2.5099	2.5099	2.5099	2.5099	2.5099	2.5099
C3	1.5459	2.1564		2.5484	2.5484	1.1001	2.8216	2.8216	1.0987	1.0987	3.5122	2.7948	2.7948	3.5122
C4	1.5459	2.1564	2.5484		2.5484	2.8216	1.1001	2.8216	2.7948	3.5122	1.0987	1.0987	3.5122	2.7948
C5	1.5459	2.1564	2.5484	2.5484		2.8216	2.8216	1.1001	3.5122	2.7948	2.7948	3.5122	1.0987	1.0987
H6	2.1938	3.0814	1.1001	2.8216	2.8216		2.6491	2.6491	1.7744	1.7744	3.8362	3.1644	3.1644	3.8362
H7	2.1938	3.0814	2.8216	1.1001	2.8216	2.6491		2.6491	3.1644	3.8362	1.7744	1.7744	3.8362	3.1644
H8	2.1938	3.0814	2.8216	2.8216	1.1001	2.6491	2.6491		3.8362	3.1644	3.1644	3.8362	1.7744	1.7744
H9	2.1990	2.5099	1.0987	2.7948	3.5122	1.7744	3.1644	3.8362		1.7754	3.8037	2.5914	3.8037	4.3668
H10	2.1990	2.5099	1.0987	3.5122	2.7948	1.7744	3.8362	3.1644	1.7754		4.3668	3.8037	2.5914	3.8037
H11	2.1990	2.5099	3.5122	1.0987	2.7948	3.8362	1.7744	3.1644	3.8037	4.3668		1.7754	3.8037	2.5914
H12	2.1990	2.5099	2.7948	1.0987	3.5122	3.1644	1.7744	3.8362	2.5914	3.8037	1.7754		4.3668	3.8037
H13	2.1990	2.5099	2.7948	3.5122	1.0987	3.1644	3.8362	1.7744	3.8037	2.5914	3.8037	4.3668		1.7754
H14	2.1990	2.5099	3.5122	2.7948	1.0987	3.8362	3.1644	1.7744	4.3668	3.8037	2.5914	3.8037	1.7754

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H6	110.896	C1	C3	H9	111.382
C1	C3	H10	111.382	C1	C4	H7	110.896
C1	C4	H11	111.382	C1	C4	H12	111.382
C1	C5	H8	110.896	C1	C5	H13	111.382
C1	C5	H14	111.382	H2	C1	C3	107.866
H2	C1	C4	107.866	H2	C1	C5	107.866
C3	C1	C4	111.028	C3	C1	C5	111.028
C4	C1	C5	111.028	H6	C3	H9	107.607
H6	C3	H10	107.607	H7	C4	H11	107.607
H7	C4	H12	107.607	H8	C5	H13	107.607
H8	C5	H14	107.607	H9	C3	H10	107.787
H11	C4	H12	107.787	H13	C5	H14	107.787

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	0.087
2	H	0.139
3	C	-0.547
4	C	-0.547
5	C	-0.547
6	H	0.148
7	H	0.148
8	H	0.148
9	H	0.162
10	H	0.162
11	H	0.162
12	H	0.162
13	H	0.162
14	H	0.162

<r²>	87.563
(<r²>)^1/2	9.358

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)