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	hartrees
Energy at 0K	-27.788010
Energy at 298.15K	-27.798911
HF Energy	-27.788010
Nuclear repulsion energy	79.180289

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3242	2929	203.26
2	A₁	3175	2869	5.93
3	A₁	3165	2859	30.78
4	A₁	1645	1486	14.04
5	A₁	1563	1412	2.22
6	A₁	1310	1184	0.06
7	A₁	840	759	0.19
8	A₁	457	413	0.01
9	A₂	3231	2919	0.00
10	A₂	1613	1457	0.00
11	A₂	1029	930	0.00
12	A₂	218	197	0.00
13	E	3239	2926	113.66
13	E	3239	2926	113.66
14	E	3226	2914	5.75
14	E	3226	2914	5.75
15	E	3163	2858	54.04
15	E	3163	2858	54.04
16	E	1636	1478	2.63
16	E	1636	1478	2.63
17	E	1619	1463	0.15
17	E	1619	1463	0.15
18	E	1543	1394	4.67
18	E	1543	1394	4.67
19	E	1477	1334	3.45
19	E	1477	1334	3.45
20	E	1285	1161	1.88
20	E	1285	1161	1.88
21	E	1038	938	0.01
21	E	1038	938	0.01
22	E	992	897	0.19
22	E	992	897	0.19
23	E	385	348	0.09
23	E	385	348	0.09
24	E	273	247	0.00
24	E	273	247	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.382
H2	0.000	0.000	1.472
C3	0.000	1.464	-0.090
C4	1.268	-0.732	-0.090
C5	-1.268	-0.732	-0.090
H6	0.000	1.523	-1.178
H7	1.319	-0.761	-1.178
H8	-1.319	-0.761	-1.178
H9	0.879	1.995	0.270
H10	-0.879	1.995	0.270
H11	1.288	-1.759	0.270
H12	2.167	-0.236	0.270
H13	-2.167	-0.236	0.270
H14	-1.288	-1.759	0.270

	C1	H2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.0906	1.5381	1.5381	1.5381	2.1798	2.1798	2.1798	2.1829	2.1829	2.1829	2.1829	2.1829	2.1829
H2	1.0906		2.1413	2.1413	2.1413	3.0567	3.0567	3.0567	2.4898	2.4898	2.4898	2.4898	2.4898	2.4898
C3	1.5381	2.1413		2.5354	2.5354	1.0893	2.8059	2.8059	1.0882	1.0882	3.4891	2.7778	2.7778	3.4891
C4	1.5381	2.1413	2.5354		2.5354	2.8059	1.0893	2.8059	2.7778	3.4891	1.0882	1.0882	3.4891	2.7778
C5	1.5381	2.1413	2.5354	2.5354		2.8059	2.8059	1.0893	3.4891	2.7778	2.7778	3.4891	1.0882	1.0882
H6	2.1798	3.0567	1.0893	2.8059	2.8059		2.6373	2.6373	1.7582	1.7582	3.8108	3.1442	3.1442	3.8108
H7	2.1798	3.0567	2.8059	1.0893	2.8059	2.6373		2.6373	3.1442	3.8108	1.7582	1.7582	3.8108	3.1442
H8	2.1798	3.0567	2.8059	2.8059	1.0893	2.6373	2.6373		3.8108	3.1442	3.1442	3.8108	1.7582	1.7582
H9	2.1829	2.4898	1.0882	2.7778	3.4891	1.7582	3.1442	3.8108		1.7580	3.7758	2.5763	3.7758	4.3343
H10	2.1829	2.4898	1.0882	3.4891	2.7778	1.7582	3.8108	3.1442	1.7580		4.3343	3.7758	2.5763	3.7758
H11	2.1829	2.4898	3.4891	1.0882	2.7778	3.8108	1.7582	3.1442	3.7758	4.3343		1.7580	3.7758	2.5763
H12	2.1829	2.4898	2.7778	1.0882	3.4891	3.1442	1.7582	3.8108	2.5763	3.7758	1.7580		4.3343	3.7758
H13	2.1829	2.4898	2.7778	3.4891	1.0882	3.1442	3.8108	1.7582	3.7758	2.5763	3.7758	4.3343		1.7580
H14	2.1829	2.4898	3.4891	2.7778	1.0882	3.8108	3.1442	1.7582	4.3343	3.7758	2.5763	3.7758	1.7580

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H6	110.971	C1	C3	H9	111.281
C1	C3	H10	111.281	C1	C4	H7	110.971
C1	C4	H11	111.281	C1	C4	H12	111.281
C1	C5	H8	110.971	C1	C5	H13	111.281
C1	C5	H14	111.281	H2	C1	C3	107.877
H2	C1	C4	107.877	H2	C1	C5	107.877
C3	C1	C4	111.017	C3	C1	C5	111.017
C4	C1	C5	111.017	H6	C3	H9	107.692
H6	C3	H10	107.692	H7	C4	H11	107.692
H7	C4	H12	107.692	H8	C5	H13	107.692
H8	C5	H14	107.692	H9	C3	H10	107.752
H11	C4	H12	107.752	H13	C5	H14	107.752

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

using model chemistry: HF/CEP-121G*

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	0.047
2	H	0.133
3	C	-0.533
4	C	-0.533
5	C	-0.533
6	H	0.146
7	H	0.146
8	H	0.146
9	H	0.164
10	H	0.164
11	H	0.164
12	H	0.164
13	H	0.164
14	H	0.164

<r²>	86.638
(<r²>)^1/2	9.308

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

using model chemistry: HF/CEP-121G*

States and conformations

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