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	hartrees
Energy at 0K	-157.352573
Energy at 298.15K	-157.363518
HF Energy	-157.352573
Nuclear repulsion energy	134.997580

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3208	2915	146.01
2	A₁	3151	2863	15.44
3	A₁	3126	2840	16.60
4	A₁	1630	1481	15.92
5	A₁	1551	1409	2.94
6	A₁	1311	1191	0.05
7	A₁	840	764	0.31
8	A₁	461	418	0.12
9	A₂	3201	2908	0.00
10	A₂	1599	1452	0.00
11	A₂	1031	936	0.00
12	A₂	221	201	0.00
13	E	3208	2915	85.66
13	E	3208	2915	85.66
14	E	3193	2901	7.19
14	E	3193	2901	7.19
15	E	3141	2853	40.79
15	E	3141	2853	40.79
16	E	1623	1474	3.48
16	E	1623	1474	3.48
17	E	1605	1458	0.20
17	E	1605	1458	0.20
18	E	1527	1387	6.35
18	E	1527	1387	6.35
19	E	1476	1341	2.57
19	E	1476	1341	2.57
20	E	1285	1167	2.40
20	E	1285	1167	2.40
21	E	1037	942	0.00
21	E	1037	942	0.00
22	E	993	902	0.47
22	E	993	902	0.47
23	E	389	354	0.01
23	E	389	354	0.01
24	E	276	251	0.01
24	E	276	251	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.371
H2	0.000	0.000	1.459
C3	0.000	1.455	-0.096
C4	1.260	-0.728	-0.096
C5	-1.260	-0.728	-0.096
H6	0.000	1.514	-1.180
H7	1.311	-0.757	-1.180
H8	-1.311	-0.757	-1.180
H9	0.876	1.983	0.264
H10	-0.876	1.983	0.264
H11	1.279	-1.751	0.264
H12	2.156	-0.233	0.264
H13	-2.156	-0.233	0.264
H14	-1.279	-1.751	0.264

	C1	H2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.0878	1.5282	1.5282	1.5282	2.1676	2.1676	2.1676	2.1710	2.1710	2.1710	2.1710	2.1710	2.1710
H2	1.0878		2.1294	2.1294	2.1294	3.0425	3.0425	3.0425	2.4760	2.4760	2.4760	2.4760	2.4760	2.4760
C3	1.5282	2.1294		2.5203	2.5203	1.0861	2.7907	2.7907	1.0846	1.0846	3.4704	2.7614	2.7614	3.4704
C4	1.5282	2.1294	2.5203		2.5203	2.7907	1.0861	2.7907	2.7614	3.4704	1.0846	1.0846	3.4704	2.7614
C5	1.5282	2.1294	2.5203	2.5203		2.7907	2.7907	1.0861	3.4704	2.7614	2.7614	3.4704	1.0846	1.0846
H6	2.1676	3.0425	1.0861	2.7907	2.7907		2.6221	2.6221	1.7531	1.7531	3.7920	3.1277	3.1277	3.7920
H7	2.1676	3.0425	2.7907	1.0861	2.7907	2.6221		2.6221	3.1277	3.7920	1.7531	1.7531	3.7920	3.1277
H8	2.1676	3.0425	2.7907	2.7907	1.0861	2.6221	2.6221		3.7920	3.1277	3.1277	3.7920	1.7531	1.7531
H9	2.1710	2.4760	1.0846	2.7614	3.4704	1.7531	3.1277	3.7920		1.7529	3.7557	2.5588	3.7557	4.3117
H10	2.1710	2.4760	1.0846	3.4704	2.7614	1.7531	3.7920	3.1277	1.7529		4.3117	3.7557	2.5588	3.7557
H11	2.1710	2.4760	3.4704	1.0846	2.7614	3.7920	1.7531	3.1277	3.7557	4.3117		1.7529	3.7557	2.5588
H12	2.1710	2.4760	2.7614	1.0846	3.4704	3.1277	1.7531	3.7920	2.5588	3.7557	1.7529		4.3117	3.7557
H13	2.1710	2.4760	2.7614	3.4704	1.0846	3.1277	3.7920	1.7531	3.7557	2.5588	3.7557	4.3117		1.7529
H14	2.1710	2.4760	3.4704	2.7614	1.0846	3.7920	3.1277	1.7531	4.3117	3.7557	2.5588	3.7557	1.7529

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H6	110.889	C1	C3	H9	111.256
C1	C3	H10	111.256	C1	C4	H7	110.889
C1	C4	H11	111.256	C1	C4	H12	111.256
C1	C5	H8	110.889	C1	C5	H13	111.256
C1	C5	H14	111.256	H2	C1	C3	107.787
H2	C1	C4	107.787	H2	C1	C5	107.787
C3	C1	C4	111.102	C3	C1	C5	111.102
C4	C1	C5	111.102	H6	C3	H9	107.727
H6	C3	H10	107.727	H7	C4	H11	107.727
H7	C4	H12	107.727	H8	C5	H13	107.727
H8	C5	H14	107.727	H9	C3	H10	107.821
H11	C4	H12	107.821	H13	C5	H14	107.821

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

using model chemistry: HF/6-311+G(3df,2p)

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	-0.004
2	H	0.084
3	C	-0.398
4	C	-0.398
5	C	-0.398
6	H	0.131
7	H	0.131
8	H	0.131
9	H	0.120
10	H	0.120
11	H	0.120
12	H	0.120
13	H	0.120
14	H	0.120

<r²>	98.900
(<r²>)^1/2	9.945

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

using model chemistry: HF/6-311+G(3df,2p)

States and conformations

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