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	hartrees
Energy at 0K	-158.402539
Energy at 298.15K	-158.413065
HF Energy	-158.402539
Nuclear repulsion energy	133.563777

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3004	2995	107.76
2	A₁	2951	2942	16.61
3	A₁	2917	2909	12.81
4	A₁	1479	1474	15.50
5	A₁	1395	1390	2.33
6	A₁	1179	1175	0.08
7	A₁	766	763	0.54
8	A₁	427	426	0.21
9	A₂	3002	2993	0.00
10	A₂	1449	1445	0.00
11	A₂	933	930	0.00
12	A₂	204	204	0.00
13	E	3007	2998	64.06
13	E	3007	2998	64.08
14	E	2994	2985	5.93
14	E	2994	2985	5.93
15	E	2943	2934	37.28
15	E	2943	2934	37.29
16	E	1474	1469	3.40
16	E	1474	1469	3.40
17	E	1455	1451	0.38
17	E	1455	1451	0.38
18	E	1364	1360	3.75
18	E	1364	1360	3.75
19	E	1322	1319	4.60
19	E	1322	1319	4.59
20	E	1155	1152	3.07
20	E	1155	1152	3.07
21	E	938	936	0.08
21	E	938	936	0.08
22	E	898	895	0.64
22	E	898	895	0.64
23	E	352	351	0.01
23	E	352	351	0.01
24	E	245	244	0.01
24	E	245	244	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.372
H2	0.000	0.000	1.473
C3	0.000	1.470	-0.096
C4	1.273	-0.735	-0.096
C5	-1.273	-0.735	-0.096
H6	0.000	1.532	-1.194
H7	1.327	-0.766	-1.194
H8	-1.327	-0.766	-1.194
H9	0.887	2.005	0.267
H10	-0.887	2.005	0.267
H11	1.293	-1.771	0.267
H12	2.180	-0.234	0.267
H13	-2.180	-0.234	0.267
H14	-1.293	-1.771	0.267

	C1	H2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.1017	1.5427	1.5427	1.5427	2.1903	2.1903	2.1903	2.1952	2.1952	2.1952	2.1952	2.1952	2.1952
H2	1.1017		2.1504	2.1504	2.1504	3.0758	3.0758	3.0758	2.5025	2.5025	2.5025	2.5025	2.5025	2.5025
C3	1.5427	2.1504		2.5463	2.5463	1.0994	2.8222	2.8222	1.0979	1.0979	3.5083	2.7911	2.7911	3.5083
C4	1.5427	2.1504	2.5463		2.5463	2.8222	1.0994	2.8222	2.7911	3.5083	1.0979	1.0979	3.5083	2.7911
C5	1.5427	2.1504	2.5463	2.5463		2.8222	2.8222	1.0994	3.5083	2.7911	2.7911	3.5083	1.0979	1.0979
H6	2.1903	3.0758	1.0994	2.8222	2.8222		2.6533	2.6533	1.7736	1.7736	3.8360	3.1634	3.1634	3.8360
H7	2.1903	3.0758	2.8222	1.0994	2.8222	2.6533		2.6533	3.1634	3.8360	1.7736	1.7736	3.8360	3.1634
H8	2.1903	3.0758	2.8222	2.8222	1.0994	2.6533	2.6533		3.8360	3.1634	3.1634	3.8360	1.7736	1.7736
H9	2.1952	2.5025	1.0979	2.7911	3.5083	1.7736	3.1634	3.8360		1.7742	3.7978	2.5861	3.7978	4.3603
H10	2.1952	2.5025	1.0979	3.5083	2.7911	1.7736	3.8360	3.1634	1.7742		4.3603	3.7978	2.5861	3.7978
H11	2.1952	2.5025	3.5083	1.0979	2.7911	3.8360	1.7736	3.1634	3.7978	4.3603		1.7742	3.7978	2.5861
H12	2.1952	2.5025	2.7911	1.0979	3.5083	3.1634	1.7736	3.8360	2.5861	3.7978	1.7742		4.3603	3.7978
H13	2.1952	2.5025	2.7911	3.5083	1.0979	3.1634	3.8360	1.7736	3.7978	2.5861	3.7978	4.3603		1.7742
H14	2.1952	2.5025	3.5083	2.7911	1.0979	3.8360	3.1634	1.7736	4.3603	3.7978	2.5861	3.7978	1.7742

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H6	110.869	C1	C3	H9	111.354
C1	C3	H10	111.354	C1	C4	H7	110.869
C1	C4	H11	111.354	C1	C4	H12	111.354
C1	C5	H8	110.869	C1	C5	H13	111.354
C1	C5	H14	111.354	H2	C1	C3	107.650
H2	C1	C4	107.650	H2	C1	C5	107.650
C3	C1	C4	111.230	C3	C1	C5	111.230
C4	C1	C5	111.230	H6	C3	H9	107.640
H6	C3	H10	107.640	H7	C4	H11	107.640
H7	C4	H12	107.640	H8	C5	H13	107.640
H8	C5	H14	107.640	H9	C3	H10	107.808
H11	C4	H12	107.808	H13	C5	H14	107.808

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

using model chemistry: BLYP/cc-pVTZ

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	0.019
2	H	0.066
3	C	-0.267
4	C	-0.267
5	C	-0.267
6	H	0.076
7	H	0.076
8	H	0.076
9	H	0.081
10	H	0.081
11	H	0.081
12	H	0.081
13	H	0.081
14	H	0.081

<r²>	100.929
(<r²>)^1/2	10.046

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

using model chemistry: BLYP/cc-pVTZ

States and conformations

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