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	hartrees
Energy at 0K	-158.433723
Energy at 298.15K	-158.444378
HF Energy	-158.433723
Nuclear repulsion energy	134.624770

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3135	2984	96.69
2	A₁	3057	2909	14.86
3	A₁	3043	2896	15.53
4	A₁	1521	1447	23.62
5	A₁	1434	1365	4.74
6	A₁	1214	1155	0.19
7	A₁	815	775	0.68
8	A₁	435	414	0.19
9	A₂	3136	2985	0.00
10	A₂	1487	1415	0.00
11	A₂	954	908	0.00
12	A₂	209	199	0.00
13	E	3139	2988	54.18
13	E	3139	2988	54.18
14	E	3127	2976	6.32
14	E	3127	2976	6.32
15	E	3050	2903	41.93
15	E	3050	2903	41.93
16	E	1514	1441	6.02
16	E	1514	1441	6.03
17	E	1494	1422	0.46
17	E	1494	1422	0.46
18	E	1408	1340	12.88
18	E	1408	1340	12.88
19	E	1361	1295	1.78
19	E	1361	1295	1.78
20	E	1202	1144	2.30
20	E	1202	1144	2.30
21	E	986	939	0.10
21	E	986	939	0.10
22	E	926	881	1.38
22	E	926	881	1.38
23	E	361	344	0.03
23	E	361	344	0.03
24	E	259	246	0.02
24	E	259	246	0.02

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.373
H2	0.000	0.000	1.472
C3	0.000	1.454	-0.096
C4	1.259	-0.727	-0.096
C5	-1.259	-0.727	-0.096
H6	0.000	1.509	-1.190
H7	1.307	-0.754	-1.190
H8	-1.307	-0.754	-1.190
H9	0.884	1.989	0.263
H10	-0.884	1.989	0.263
H11	1.281	-1.761	0.263
H12	2.165	-0.229	0.263
H13	-2.165	-0.229	0.263
H14	-1.281	-1.761	0.263

	C1	H2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.0986	1.5280	1.5280	1.5280	2.1728	2.1728	2.1728	2.1799	2.1799	2.1799	2.1799	2.1799	2.1799
H2	1.0986		2.1382	2.1382	2.1382	3.0599	3.0599	3.0599	2.4900	2.4900	2.4900	2.4900	2.4900	2.4900
C3	1.5280	2.1382		2.5189	2.5189	1.0959	2.7901	2.7901	1.0943	1.0943	3.4792	2.7657	2.7657	3.4792
C4	1.5280	2.1382	2.5189		2.5189	2.7901	1.0959	2.7901	2.7657	3.4791	1.0943	1.0943	3.4791	2.7657
C5	1.5280	2.1382	2.5189	2.5189		2.7901	2.7901	1.0959	3.4791	2.7657	2.7657	3.4791	1.0943	1.0943
H6	2.1728	3.0599	1.0959	2.7901	2.7901		2.6136	2.6136	1.7680	1.7680	3.8004	3.1337	3.1337	3.8004
H7	2.1728	3.0599	2.7901	1.0959	2.7901	2.6136		2.6136	3.1337	3.8004	1.7680	1.7680	3.8004	3.1337
H8	2.1728	3.0599	2.7901	2.7901	1.0959	2.6136	2.6136		3.8004	3.1337	3.1337	3.8004	1.7680	1.7680
H9	2.1799	2.4900	1.0943	2.7657	3.4791	1.7680	3.1337	3.8004		1.7689	3.7709	2.5613	3.7709	4.3302
H10	2.1799	2.4900	1.0943	3.4791	2.7657	1.7680	3.8004	3.1337	1.7689		4.3302	3.7709	2.5613	3.7709
H11	2.1799	2.4900	3.4792	1.0943	2.7657	3.8004	1.7680	3.1337	3.7709	4.3302		1.7689	3.7709	2.5613
H12	2.1799	2.4900	2.7657	1.0943	3.4791	3.1337	1.7680	3.8004	2.5613	3.7709	1.7689		4.3302	3.7709
H13	2.1799	2.4900	2.7657	3.4791	1.0943	3.1337	3.8004	1.7680	3.7709	2.5613	3.7709	4.3302		1.7689
H14	2.1799	2.4900	3.4792	2.7657	1.0943	3.8004	3.1337	1.7680	4.3302	3.7709	2.5613	3.7709	1.7689

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H6	110.729	C1	C3	H9	111.394
C1	C3	H10	111.394	C1	C4	H7	110.729
C1	C4	H11	111.394	C1	C4	H12	111.394
C1	C5	H8	110.729	C1	C5	H13	111.394
C1	C5	H14	111.394	H2	C1	C3	107.867
H2	C1	C4	107.867	H2	C1	C5	107.867
C3	C1	C4	111.027	C3	C1	C5	111.027
C4	C1	C5	111.027	H6	C3	H9	107.651
H6	C3	H10	107.651	H7	C4	H11	107.651
H7	C4	H12	107.651	H8	C5	H13	107.651
H8	C5	H14	107.651	H9	C3	H10	107.849
H11	C4	H12	107.849	H13	C5	H14	107.849

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

using model chemistry: mPW1PW91/6-31+G**

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	0.211
2	H	0.157
3	C	-0.606
4	C	-0.606
5	C	-0.606
6	H	0.161
7	H	0.161
8	H	0.161
9	H	0.161
10	H	0.161
11	H	0.161
12	H	0.161
13	H	0.161
14	H	0.161

<r²>	99.078
(<r²>)^1/2	9.954

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

using model chemistry: mPW1PW91/6-31+G**

States and conformations

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