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	hartrees
Energy at 0K	-158.049381
Energy at 298.15K	-158.060116
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3156	2984	75.51
2	A₁	3079	2911	8.39
3	A₁	3070	2903	13.41
4	A₁	1547	1463	13.35
5	A₁	1460	1380	2.99
6	A₁	1235	1168	0.30
7	A₁	821	776	0.49
8	A₁	433	409	0.18
9	A₂	3154	2982	0.00
10	A₂	1516	1433	0.00
11	A₂	969	916	0.00
12	A₂	216	205	0.00
13	E	3158	2986	42.44
13	E	3158	2986	42.44
14	E	3147	2976	5.11
14	E	3147	2976	5.11
15	E	3073	2906	25.17
15	E	3073	2906	25.17
16	E	1540	1456	2.49
16	E	1540	1456	2.49
17	E	1521	1438	0.31
17	E	1521	1438	0.31
18	E	1436	1357	6.40
18	E	1436	1357	6.40
19	E	1389	1313	2.52
19	E	1389	1313	2.52
20	E	1220	1153	1.81
20	E	1220	1153	1.81
21	E	1000	946	0.17
21	E	1000	946	0.17
22	E	937	886	1.02
22	E	937	886	1.02
23	E	365	345	0.00
23	E	365	345	0.00
24	E	268	254	0.02
24	E	268	254	0.02

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.380
H2	0.000	0.000	1.477
C3	0.000	1.455	-0.097
C4	1.260	-0.728	-0.097
C5	-1.260	-0.728	-0.097
H6	0.000	1.502	-1.191
H7	1.300	-0.751	-1.191
H8	-1.300	-0.751	-1.191
H9	0.884	1.991	0.259
H10	-0.884	1.991	0.259
H11	1.282	-1.761	0.259
H12	2.166	-0.229	0.259
H13	-2.166	-0.229	0.259
H14	-1.282	-1.761	0.259

	C1	H2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.0971	1.5313	1.5313	1.5313	2.1728	2.1728	2.1728	2.1814	2.1814	2.1814	2.1814	2.1814	2.1814
H2	1.0971		2.1434	2.1434	2.1434	3.0612	3.0612	3.0612	2.4952	2.4952	2.4952	2.4952	2.4952	2.4952
C3	1.5313	2.1434		2.5206	2.5206	1.0949	2.7847	2.7847	1.0932	1.0932	3.4805	2.7670	2.7670	3.4805
C4	1.5313	2.1434	2.5206		2.5206	2.7847	1.0949	2.7847	2.7670	3.4805	1.0932	1.0932	3.4805	2.7670
C5	1.5313	2.1434	2.5206	2.5206		2.7847	2.7847	1.0949	3.4805	2.7670	2.7670	3.4805	1.0932	1.0932
H6	2.1728	3.0612	1.0949	2.7847	2.7847		2.6009	2.6009	1.7673	1.7673	3.7935	3.1290	3.1290	3.7935
H7	2.1728	3.0612	2.7847	1.0949	2.7847	2.6009		2.6009	3.1290	3.7935	1.7673	1.7673	3.7935	3.1290
H8	2.1728	3.0612	2.7847	2.7847	1.0949	2.6009	2.6009		3.7935	3.1290	3.1290	3.7935	1.7673	1.7673
H9	2.1814	2.4952	1.0932	2.7670	3.4805	1.7673	3.1290	3.7935		1.7685	3.7725	2.5634	3.7725	4.3319
H10	2.1814	2.4952	1.0932	3.4805	2.7670	1.7673	3.7935	3.1290	1.7685		4.3319	3.7725	2.5634	3.7725
H11	2.1814	2.4952	3.4805	1.0932	2.7670	3.7935	1.7673	3.1290	3.7725	4.3319		1.7684	3.7725	2.5634
H12	2.1814	2.4952	2.7670	1.0932	3.4805	3.1290	1.7673	3.7935	2.5634	3.7725	1.7684		4.3319	3.7725
H13	2.1814	2.4952	2.7670	3.4805	1.0932	3.1290	3.7935	1.7673	3.7725	2.5634	3.7725	4.3319		1.7684
H14	2.1814	2.4952	3.4805	2.7670	1.0932	3.7935	3.1290	1.7673	4.3319	3.7725	2.5634	3.7725	1.7684

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H6	110.558	C1	C3	H9	111.342
C1	C3	H10	111.342	C1	C4	H7	110.559
C1	C4	H11	111.342	C1	C4	H12	111.342
C1	C5	H8	110.559	C1	C5	H13	111.342
C1	C5	H14	111.342	H2	C1	C3	108.130
H2	C1	C4	108.130	H2	C1	C5	108.130
C3	C1	C4	110.779	C3	C1	C5	110.779
C4	C1	C5	110.779	H6	C3	H9	107.741
H6	C3	H10	107.741	H7	C4	H11	107.741
H7	C4	H12	107.741	H8	C5	H13	107.741
H8	C5	H14	107.741	H9	C3	H10	107.959
H11	C4	H12	107.959	H13	C5	H14	107.959

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

using model chemistry: CCSD/6-31G(2df,p)

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

using model chemistry: CCSD/6-31G(2df,p)

States and conformations

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