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	hartrees
Energy at 0K	-158.350507
Energy at 298.15K	-158.361005
HF Energy	-158.350507
Nuclear repulsion energy	133.030695

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3011	3006	109.21
2	A₁	2949	2944	18.94
3	A₁	2928	2923	12.60
4	A₁	1452	1449	15.99
5	A₁	1372	1369	2.85
6	A₁	1162	1159	0.01
7	A₁	770	769	0.44
8	A₁	428	427	0.13
9	A₂	3012	3006	0.00
10	A₂	1418	1415	0.00
11	A₂	919	917	0.00
12	A₂	192	191	0.00
13	E	3016	3010	63.29
13	E	3016	3010	63.27
14	E	3002	2996	7.59
14	E	3002	2996	7.59
15	E	2941	2935	39.25
15	E	2941	2935	39.26
16	E	1444	1442	3.19
16	E	1444	1442	3.19
17	E	1426	1423	0.24
17	E	1426	1423	0.23
18	E	1341	1338	5.45
18	E	1341	1338	5.45
19	E	1302	1299	4.12
19	E	1302	1299	4.11
20	E	1147	1145	2.46
20	E	1147	1145	2.46
21	E	937	935	0.00
21	E	937	935	0.00
22	E	887	886	0.52
22	E	887	886	0.52
23	E	357	356	0.03
23	E	357	356	0.03
24	E	244	244	0.02
24	E	244	244	0.02

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.372
H2	0.000	0.000	1.482
C3	0.000	1.474	-0.096
C4	1.276	-0.737	-0.096
C5	-1.276	-0.737	-0.096
H6	0.000	1.535	-1.202
H7	1.329	-0.768	-1.202
H8	-1.329	-0.768	-1.202
H9	0.894	2.012	0.271
H10	-0.894	2.012	0.271
H11	1.295	-1.780	0.271
H12	2.189	-0.232	0.271
H13	-2.189	-0.232	0.271
H14	-1.295	-1.780	0.271

	C1	H2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.1099	1.5462	1.5462	1.5462	2.1987	2.1987	2.1987	2.2040	2.2040	2.2040	2.2040	2.2040	2.2040
H2	1.1099		2.1590	2.1590	2.1590	3.0921	3.0921	3.0921	2.5127	2.5127	2.5127	2.5127	2.5127	2.5127
C3	1.5462	2.1590		2.5525	2.5525	1.1080	2.8309	2.8309	1.1063	1.1063	3.5215	2.7994	2.7994	3.5215
C4	1.5462	2.1590	2.5525		2.5525	2.8309	1.1080	2.8309	2.7994	3.5215	1.1063	1.1063	3.5215	2.7994
C5	1.5462	2.1590	2.5525	2.5525		2.8309	2.8309	1.1080	3.5215	2.7994	2.7994	3.5215	1.1063	1.1063
H6	2.1987	3.0921	1.1080	2.8309	2.8309		2.6588	2.6588	1.7882	1.7882	3.8523	3.1757	3.1757	3.8523
H7	2.1987	3.0921	2.8309	1.1080	2.8309	2.6588		2.6588	3.1757	3.8523	1.7882	1.7882	3.8523	3.1757
H8	2.1987	3.0921	2.8309	2.8309	1.1080	2.6588	2.6588		3.8523	3.1757	3.1757	3.8523	1.7882	1.7882
H9	2.2040	2.5127	1.1063	2.7994	3.5215	1.7882	3.1757	3.8523		1.7883	3.8134	2.5906	3.8134	4.3789
H10	2.2040	2.5127	1.1063	3.5215	2.7994	1.7882	3.8523	3.1757	1.7883		4.3789	3.8134	2.5906	3.8134
H11	2.2040	2.5127	3.5215	1.1063	2.7994	3.8523	1.7882	3.1757	3.8134	4.3789		1.7883	3.8134	2.5906
H12	2.2040	2.5127	2.7994	1.1063	3.5215	3.1757	1.7882	3.8523	2.5906	3.8134	1.7883		4.3789	3.8134
H13	2.2040	2.5127	2.7994	3.5215	1.1063	3.1757	3.8523	1.7882	3.8134	2.5906	3.8134	4.3789		1.7883
H14	2.2040	2.5127	3.5215	2.7994	1.1063	3.8523	3.1757	1.7882	4.3789	3.8134	2.5906	3.8134	1.7883

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H6	110.788	C1	C3	H9	111.302
C1	C3	H10	111.302	C1	C4	H7	110.788
C1	C4	H11	111.302	C1	C4	H12	111.302
C1	C5	H8	110.788	C1	C5	H13	111.302
C1	C5	H14	111.302	H2	C1	C3	107.615
H2	C1	C4	107.615	H2	C1	C5	107.615
C3	C1	C4	111.262	C3	C1	C5	111.262
C4	C1	C5	111.262	H6	C3	H9	107.718
H6	C3	H10	107.718	H7	C4	H11	107.718
H7	C4	H12	107.718	H8	C5	H13	107.718
H8	C5	H14	107.718	H9	C3	H10	107.849
H11	C4	H12	107.849	H13	C5	H14	107.849

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

using model chemistry: BLYP/aug-cc-pVDZ

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	-0.231
2	H	-0.627
3	C	1.324
4	C	1.324
5	C	1.324
6	H	-0.278
7	H	-0.278
8	H	-0.278
9	H	-0.380
10	H	-0.380
11	H	-0.380
12	H	-0.380
13	H	-0.380
14	H	-0.380

<r²>	101.668
(<r²>)^1/2	10.083

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

using model chemistry: BLYP/aug-cc-pVDZ

States and conformations

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