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	hartrees
Energy at 0K	-27.717714
Energy at 298.15K	-27.728653
HF Energy	-27.717714
Nuclear repulsion energy	79.015963

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3223	2941	206.26
2	A₁	3141	2866	1.16
3	A₁	3130	2856	37.49
4	A₁	1649	1505	18.61
5	A₁	1566	1429	3.97
6	A₁	1326	1210	0.19
7	A₁	840	766	0.53
8	A₁	465	424	0.16
9	A₂	3210	2929	0.00
10	A₂	1622	1480	0.00
11	A₂	1046	954	0.00
12	A₂	212	193	0.00
13	E	3220	2938	112.26
13	E	3220	2938	112.26
14	E	3205	2925	6.98
14	E	3205	2925	6.98
15	E	3124	2850	60.18
15	E	3124	2850	60.18
16	E	1642	1499	4.85
16	E	1642	1499	4.85
17	E	1627	1485	0.36
17	E	1627	1485	0.36
18	E	1541	1407	10.10
18	E	1541	1407	10.10
19	E	1487	1357	4.32
19	E	1487	1357	4.32
20	E	1298	1185	3.46
20	E	1298	1185	3.46
21	E	1052	960	0.03
21	E	1052	960	0.03
22	E	1008	920	0.78
22	E	1008	920	0.78
23	E	387	353	0.01
23	E	387	353	0.01
24	E	265	241	0.01
24	E	265	241	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.384
H2	0.000	0.000	1.474
C3	0.000	1.470	-0.091
C4	1.273	-0.735	-0.091
C5	-1.273	-0.735	-0.091
H6	0.000	1.525	-1.178
H7	1.320	-0.762	-1.178
H8	-1.320	-0.762	-1.178
H9	0.879	1.999	0.269
H10	-0.879	1.999	0.269
H11	1.291	-1.761	0.269
H12	2.171	-0.238	0.269
H13	-2.171	-0.238	0.269
H14	-1.291	-1.761	0.269

	C1	H2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.0901	1.5443	1.5443	1.5443	2.1828	2.1828	2.1828	2.1869	2.1869	2.1869	2.1869	2.1869	2.1869
H2	1.0901		2.1465	2.1465	2.1465	3.0591	3.0591	3.0591	2.4939	2.4939	2.4939	2.4939	2.4939	2.4939
C3	1.5443	2.1465		2.5455	2.5455	1.0890	2.8121	2.8121	1.0879	1.0879	3.4979	2.7854	2.7854	3.4979
C4	1.5443	2.1465	2.5455		2.5455	2.8121	1.0890	2.8121	2.7854	3.4979	1.0879	1.0879	3.4979	2.7854
C5	1.5443	2.1465	2.5455	2.5455		2.8121	2.8121	1.0890	3.4979	2.7854	2.7854	3.4979	1.0879	1.0879
H6	2.1828	3.0591	1.0890	2.8121	2.8121		2.6408	2.6408	1.7592	1.7592	3.8159	3.1490	3.1490	3.8159
H7	2.1828	3.0591	2.8121	1.0890	2.8121	2.6408		2.6408	3.1490	3.8159	1.7592	1.7592	3.8159	3.1490
H8	2.1828	3.0591	2.8121	2.8121	1.0890	2.6408	2.6408		3.8159	3.1490	3.1490	3.8159	1.7592	1.7592
H9	2.1869	2.4939	1.0879	2.7854	3.4979	1.7592	3.1490	3.8159		1.7589	3.7827	2.5830	3.7827	4.3419
H10	2.1869	2.4939	1.0879	3.4979	2.7854	1.7592	3.8159	3.1490	1.7589		4.3419	3.7827	2.5830	3.7827
H11	2.1869	2.4939	3.4979	1.0879	2.7854	3.8159	1.7592	3.1490	3.7827	4.3419		1.7589	3.7827	2.5830
H12	2.1869	2.4939	2.7854	1.0879	3.4979	3.1490	1.7592	3.8159	2.5830	3.7827	1.7589		4.3419	3.7827
H13	2.1869	2.4939	2.7854	3.4979	1.0879	3.1490	3.8159	1.7592	3.7827	2.5830	3.7827	4.3419		1.7589
H14	2.1869	2.4939	3.4979	2.7854	1.0879	3.8159	3.1490	1.7592	4.3419	3.7827	2.5830	3.7827	1.7589

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H6	110.788	C1	C3	H9	111.184
C1	C3	H10	111.184	C1	C4	H7	110.788
C1	C4	H11	111.184	C1	C4	H12	111.184
C1	C5	H8	110.788	C1	C5	H13	111.184
C1	C5	H14	111.184	H2	C1	C3	107.891
H2	C1	C4	107.891	H2	C1	C5	107.891
C3	C1	C4	111.005	C3	C1	C5	111.005
C4	C1	C5	111.005	H6	C3	H9	107.828
H6	C3	H10	107.828	H7	C4	H11	107.828
H7	C4	H12	107.828	H8	C5	H13	107.828
H8	C5	H14	107.828	H9	C3	H10	107.878
H11	C4	H12	107.878	H13	C5	H14	107.878

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	0.050
2	H	0.109
3	C	-0.467
4	C	-0.467
5	C	-0.467
6	H	0.132
7	H	0.132
8	H	0.132
9	H	0.141
10	H	0.141
11	H	0.141
12	H	0.141
13	H	0.141
14	H	0.141

<r²>	87.042
(<r²>)^1/2	9.330

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)