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	hartrees
Energy at 0K	-158.354520
Energy at 298.15K	-158.365086
HF Energy	-158.354520
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3054	2994	123.25
2	A₁	2983	2924	14.69
3	A₁	2956	2898	21.24
4	A₁	1516	1486	13.43
5	A₁	1427	1399	1.90
6	A₁	1201	1177	0.34
7	A₁	790	774	0.64
8	A₁	431	423	0.32
9	A₂	3052	2992	0.00
10	A₂	1484	1455	0.00
11	A₂	947	928	0.00
12	A₂	204	200	0.00
13	E	3057	2997	71.32
13	E	3057	2997	71.32
14	E	3044	2984	6.17
14	E	3044	2984	6.16
15	E	2974	2916	43.85
15	E	2974	2916	43.85
16	E	1510	1481	2.47
16	E	1510	1480	2.47
17	E	1489	1460	0.36
17	E	1489	1460	0.36
18	E	1396	1369	3.62
18	E	1396	1369	3.62
19	E	1346	1320	5.06
19	E	1346	1320	5.06
20	E	1182	1158	2.40
20	E	1182	1158	2.41
21	E	963	944	0.03
21	E	963	944	0.03
22	E	915	897	1.35
22	E	915	897	1.35
23	E	358	351	0.00
23	E	358	351	0.00
24	E	255	250	0.02
24	E	255	250	0.02

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.376
H2	0.000	0.000	1.481
C3	0.000	1.463	-0.096
C4	1.267	-0.731	-0.096
C5	-1.267	-0.731	-0.096
H6	0.000	1.515	-1.197
H7	1.312	-0.758	-1.197
H8	-1.312	-0.758	-1.197
H9	0.890	2.000	0.264
H10	-0.890	2.000	0.264
H11	1.287	-1.771	0.264
H12	2.177	-0.229	0.264
H13	-2.177	-0.229	0.264
H14	-1.287	-1.771	0.264

	C1	H2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.1049	1.5374	1.5374	1.5374	2.1847	2.1847	2.1847	2.1922	2.1922	2.1922	2.1922	2.1922	2.1922
H2	1.1049		2.1516	2.1516	2.1516	3.0776	3.0776	3.0776	2.5048	2.5048	2.5048	2.5048	2.5048	2.5048
C3	1.5374	2.1516		2.5339	2.5339	1.1022	2.8045	2.8045	1.1007	1.1007	3.4994	2.7808	2.7808	3.4994
C4	1.5374	2.1516	2.5339		2.5339	2.8045	1.1022	2.8045	2.7808	3.4994	1.1007	1.1007	3.4994	2.7808
C5	1.5374	2.1516	2.5339	2.5339		2.8045	2.8045	1.1022	3.4994	2.7808	2.7808	3.4994	1.1007	1.1007
H6	2.1847	3.0776	1.1022	2.8045	2.8045		2.6247	2.6247	1.7788	1.7788	3.8202	3.1495	3.1495	3.8202
H7	2.1847	3.0776	2.8045	1.1022	2.8045	2.6247		2.6247	3.1495	3.8202	1.7788	1.7788	3.8202	3.1495
H8	2.1847	3.0776	2.8045	2.8045	1.1022	2.6247	2.6247		3.8202	3.1495	3.1495	3.8202	1.7788	1.7788
H9	2.1922	2.5048	1.1007	2.7808	3.4994	1.7788	3.1495	3.8202		1.7809	3.7920	2.5737	3.7920	4.3547
H10	2.1922	2.5048	1.1007	3.4994	2.7808	1.7788	3.8202	3.1495	1.7809		4.3547	3.7920	2.5737	3.7920
H11	2.1922	2.5048	3.4994	1.1007	2.7808	3.8202	1.7788	3.1495	3.7920	4.3547		1.7809	3.7920	2.5737
H12	2.1922	2.5048	2.7808	1.1007	3.4994	3.1495	1.7788	3.8202	2.5737	3.7920	1.7809		4.3547	3.7920
H13	2.1922	2.5048	2.7808	3.4994	1.1007	3.1495	3.8202	1.7788	3.7920	2.5737	3.7920	4.3547		1.7809
H14	2.1922	2.5048	3.4994	2.7808	1.1007	3.8202	3.1495	1.7788	4.3547	3.7920	2.5737	3.7920	1.7809

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H6	110.604	C1	C3	H9	111.409
C1	C3	H10	111.409	C1	C4	H7	110.604
C1	C4	H11	111.409	C1	C4	H12	111.409
C1	C5	H8	110.604	C1	C5	H13	111.409
C1	C5	H14	111.409	H2	C1	C3	107.821
H2	C1	C4	107.821	H2	C1	C5	107.821
C3	C1	C4	111.069	C3	C1	C5	111.069
C4	C1	C5	111.070	H6	C3	H9	107.663
H6	C3	H10	107.663	H7	C4	H11	107.663
H7	C4	H12	107.663	H8	C5	H13	107.663
H8	C5	H14	107.663	H9	C3	H10	107.923
H11	C4	H12	107.923	H13	C5	H14	107.923

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

using model chemistry: B97D3/6-31G*

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	-0.073
2	H	0.129
3	C	-0.446
4	C	-0.446
5	C	-0.446
6	H	0.141
7	H	0.141
8	H	0.141
9	H	0.143
10	H	0.143
11	H	0.143
12	H	0.143
13	H	0.143
14	H	0.143

	x	y	z
x	6.901	0.000	0.000
y	0.000	6.902	-0.000
z	0.000	-0.000	6.157

<r²>	99.695
(<r²>)^1/2	9.985

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

using model chemistry: B97D3/6-31G*

States and conformations

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