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	hartrees
Energy at 0K	-158.303497
Energy at 298.15K	-158.314065
HF Energy	-158.303497
Nuclear repulsion energy	132.730337

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3030	3007	127.12
2	A₁	2959	2937	13.79
3	A₁	2922	2900	21.75
4	A₁	1518	1506	14.68
5	A₁	1432	1421	1.99
6	A₁	1206	1197	0.87
7	A₁	773	767	0.72
8	A₁	434	430	0.47
9	A₂	3024	3001	0.00
10	A₂	1491	1480	0.00
11	A₂	957	950	0.00
12	A₂	207	205	0.00
13	E	3030	3007	73.13
13	E	3030	3007	73.16
14	E	3018	2995	5.11
14	E	3018	2995	5.11
15	E	2951	2928	42.78
15	E	2951	2928	42.79
16	E	1514	1502	3.78
16	E	1514	1502	3.78
17	E	1497	1485	0.60
17	E	1497	1485	0.60
18	E	1405	1395	3.14
18	E	1405	1395	3.14
19	E	1346	1336	6.95
19	E	1346	1336	6.94
20	E	1179	1170	3.91
20	E	1179	1170	3.91
21	E	960	953	0.16
21	E	960	953	0.16
22	E	916	909	1.50
22	E	916	909	1.50
23	E	358	355	0.00
23	E	358	355	0.00
24	E	247	245	0.02
24	E	247	245	0.02

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.377
H2	0.000	0.000	1.487
C3	0.000	1.479	-0.097
C4	1.281	-0.740	-0.097
C5	-1.281	-0.740	-0.097
H6	0.000	1.536	-1.202
H7	1.330	-0.768	-1.202
H8	-1.330	-0.768	-1.202
H9	0.893	2.017	0.268
H10	-0.893	2.017	0.268
H11	1.300	-1.782	0.268
H12	2.193	-0.235	0.268
H13	-2.193	-0.235	0.268
H14	-1.300	-1.782	0.268

	C1	H2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.1097	1.5533	1.5533	1.5533	2.2027	2.2027	2.2027	2.2084	2.2084	2.2084	2.2084	2.2084	2.2084
H2	1.1097		2.1671	2.1671	2.1671	3.0962	3.0962	3.0962	2.5200	2.5200	2.5200	2.5200	2.5200	2.5200
C3	1.5533	2.1671		2.5622	2.5622	1.1060	2.8356	2.8356	1.1045	1.1045	3.5296	2.8073	2.8073	3.5296
C4	1.5533	2.1671	2.5622		2.5622	2.8356	1.1060	2.8356	2.8073	3.5296	1.1045	1.1045	3.5296	2.8073
C5	1.5533	2.1671	2.5622	2.5622		2.8356	2.8356	1.1060	3.5296	2.8073	2.8073	3.5296	1.1045	1.1045
H6	2.2027	3.0962	1.1060	2.8356	2.8356		2.6609	2.6609	1.7855	1.7855	3.8548	3.1790	3.1790	3.8548
H7	2.2027	3.0962	2.8356	1.1060	2.8356	2.6609		2.6609	3.1790	3.8548	1.7855	1.7855	3.8548	3.1790
H8	2.2027	3.0962	2.8356	2.8356	1.1060	2.6609	2.6609		3.8548	3.1790	3.1790	3.8548	1.7855	1.7855
H9	2.2084	2.5200	1.1045	2.8073	3.5296	1.7855	3.1790	3.8548		1.7865	3.8203	2.5998	3.8203	4.3863
H10	2.2084	2.5200	1.1045	3.5296	2.8073	1.7855	3.8548	3.1790	1.7865		4.3863	3.8203	2.5998	3.8203
H11	2.2084	2.5200	3.5296	1.1045	2.8073	3.8548	1.7855	3.1790	3.8203	4.3863		1.7865	3.8203	2.5998
H12	2.2084	2.5200	2.8073	1.1045	3.5296	3.1790	1.7855	3.8548	2.5998	3.8203	1.7865		4.3863	3.8203
H13	2.2084	2.5200	2.8073	3.5296	1.1045	3.1790	3.8548	1.7855	3.8203	2.5998	3.8203	4.3863		1.7865
H14	2.2084	2.5200	3.5296	2.8073	1.1045	3.8548	3.1790	1.7855	4.3863	3.8203	2.5998	3.8203	1.7865

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H6	110.722	C1	C3	H9	111.259
C1	C3	H10	111.259	C1	C4	H7	110.722
C1	C4	H11	111.259	C1	C4	H12	111.259
C1	C5	H8	110.722	C1	C5	H13	111.259
C1	C5	H14	111.259	H2	C1	C3	107.766
H2	C1	C4	107.766	H2	C1	C5	107.766
C3	C1	C4	111.121	C3	C1	C5	111.121
C4	C1	C5	111.121	H6	C3	H9	107.751
H6	C3	H10	107.751	H7	C4	H11	107.751
H7	C4	H12	107.751	H8	C5	H13	107.751
H8	C5	H14	107.751	H9	C3	H10	107.944
H11	C4	H12	107.944	H13	C5	H14	107.944

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

using model chemistry: BLYP/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	-0.042
2	H	0.100
3	C	-0.357
4	C	-0.357
5	C	-0.357
6	H	0.113
7	H	0.113
8	H	0.113
9	H	0.112
10	H	0.112
11	H	0.112
12	H	0.112
13	H	0.112
14	H	0.112

<r²>	101.440
(<r²>)^1/2	10.072

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

using model chemistry: BLYP/6-31G

States and conformations

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