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	hartrees
Energy at 0K	-158.358585
Energy at 298.15K	-158.369178
HF Energy	-158.358585
Nuclear repulsion energy	134.811179

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3133	2992	92.04
2	A₁	3054	2916	15.10
3	A₁	3040	2903	13.29
4	A₁	1518	1449	16.27
5	A₁	1429	1364	2.82
6	A₁	1209	1154	0.36
7	A₁	814	777	0.70
8	A₁	420	401	0.22
9	A₂	3136	2994	0.00
10	A₂	1487	1420	0.00
11	A₂	949	906	0.00
12	A₂	212	203	0.00
13	E	3139	2997	51.07
13	E	3139	2997	51.05
14	E	3127	2985	6.55
14	E	3127	2985	6.56
15	E	3049	2911	33.83
15	E	3049	2911	33.86
16	E	1514	1446	2.87
16	E	1514	1446	2.87
17	E	1493	1425	0.51
17	E	1493	1425	0.51
18	E	1405	1342	8.06
18	E	1405	1342	8.06
19	E	1357	1296	2.52
19	E	1357	1296	2.51
20	E	1199	1145	1.99
20	E	1199	1145	1.99
21	E	984	940	0.26
21	E	984	940	0.26
22	E	919	877	1.66
22	E	919	877	1.67
23	E	348	333	0.01
23	E	348	333	0.01
24	E	255	243	0.02
24	E	255	243	0.02

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.374
H2	0.000	0.000	1.472
C3	0.000	1.452	-0.095
C4	1.257	-0.726	-0.095
C5	-1.257	-0.726	-0.095
H6	0.000	1.504	-1.189
H7	1.302	-0.752	-1.189
H8	-1.302	-0.752	-1.189
H9	0.884	1.987	0.262
H10	-0.884	1.987	0.262
H11	1.279	-1.759	0.262
H12	2.163	-0.228	0.262
H13	-2.163	-0.228	0.262
H14	-1.279	-1.759	0.262

	C1	H2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.0978	1.5256	1.5256	1.5256	2.1692	2.1692	2.1692	2.1777	2.1777	2.1777	2.1777	2.1777	2.1777
H2	1.0978		2.1362	2.1362	2.1362	3.0566	3.0566	3.0566	2.4888	2.4888	2.4888	2.4888	2.4888	2.4888
C3	1.5256	2.1362		2.5142	2.5142	1.0951	2.7836	2.7836	1.0934	1.0934	3.4744	2.7615	2.7615	3.4744
C4	1.5256	2.1362	2.5142		2.5142	2.7836	1.0951	2.7836	2.7615	3.4744	1.0934	1.0934	3.4744	2.7615
C5	1.5256	2.1362	2.5142	2.5142		2.7836	2.7836	1.0951	3.4744	2.7615	2.7615	3.4744	1.0934	1.0934
H6	2.1692	3.0566	1.0951	2.7836	2.7836		2.6048	2.6048	1.7663	1.7663	3.7930	3.1276	3.1276	3.7930
H7	2.1692	3.0566	2.7836	1.0951	2.7836	2.6048		2.6048	3.1276	3.7930	1.7663	1.7663	3.7930	3.1276
H8	2.1692	3.0566	2.7836	2.7836	1.0951	2.6048	2.6048		3.7930	3.1276	3.1276	3.7930	1.7663	1.7663
H9	2.1777	2.4888	1.0934	2.7615	3.4744	1.7663	3.1276	3.7930		1.7680	3.7668	2.5576	3.7668	4.3256
H10	2.1777	2.4888	1.0934	3.4744	2.7615	1.7663	3.7930	3.1276	1.7680		4.3256	3.7668	2.5576	3.7668
H11	2.1777	2.4888	3.4744	1.0934	2.7615	3.7930	1.7663	3.1276	3.7668	4.3256		1.7680	3.7668	2.5576
H12	2.1777	2.4888	2.7615	1.0934	3.4744	3.1276	1.7663	3.7930	2.5576	3.7668	1.7680		4.3256	3.7668
H13	2.1777	2.4888	2.7615	3.4744	1.0934	3.1276	3.7930	1.7663	3.7668	2.5576	3.7668	4.3256		1.7680
H14	2.1777	2.4888	3.4744	2.7615	1.0934	3.7930	3.1276	1.7663	4.3256	3.7668	2.5576	3.7668	1.7680

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H6	110.658	C1	C3	H9	111.432
C1	C3	H10	111.432	C1	C4	H7	110.658
C1	C4	H11	111.432	C1	C4	H12	111.432
C1	C5	H8	110.658	C1	C5	H13	111.432
C1	C5	H14	111.432	H2	C1	C3	107.922
H2	C1	C4	107.922	H2	C1	C5	107.922
C3	C1	C4	110.975	C3	C1	C5	110.975
C4	C1	C5	110.975	H6	C3	H9	107.626
H6	C3	H10	107.626	H7	C4	H11	107.625
H7	C4	H12	107.626	H8	C5	H13	107.626
H8	C5	H14	107.625	H9	C3	H10	107.893
H11	C4	H12	107.893	H13	C5	H14	107.893

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

using model chemistry: B1B95/6-31G**

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	-0.112
2	H	0.113
3	C	-0.344
4	C	-0.344
5	C	-0.344
6	H	0.114
7	H	0.114
8	H	0.114
9	H	0.115
10	H	0.115
11	H	0.115
12	H	0.115
13	H	0.115
14	H	0.115

<r²>	98.434
(<r²>)^1/2	9.921

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

using model chemistry: B1B95/6-31G**

States and conformations

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