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	hartrees
Energy at 0K	-158.027774
Energy at 298.15K	-158.038605
HF Energy	-157.321044
Nuclear repulsion energy	135.364289

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3201	3008	56.44
2	A₁	3108	2922	18.12
3	A₁	3105	2918	0.01
4	A₁	1559	1465	15.83
5	A₁	1454	1366	3.81
6	A₁	1233	1159	0.50
7	A₁	836	786	0.72
8	A₁	437	411	0.27
9	A₂	3198	3006	0.00
10	A₂	1525	1434	0.00
11	A₂	977	918	0.00
12	A₂	236	222	0.00
13	E	3201	3008	32.50
13	E	3201	3008	32.50
14	E	3195	3003	3.44
14	E	3195	3003	3.44
15	E	3103	2916	22.77
15	E	3103	2916	22.77
16	E	1552	1458	3.19
16	E	1552	1458	3.19
17	E	1532	1440	0.30
17	E	1532	1440	0.30
18	E	1430	1344	8.19
18	E	1430	1344	8.19
19	E	1386	1303	1.98
19	E	1386	1303	1.98
20	E	1228	1154	1.75
20	E	1228	1154	1.75
21	E	1014	953	0.37
21	E	1014	953	0.37
22	E	943	887	1.59
22	E	943	887	1.59
23	E	370	348	0.00
23	E	370	348	0.00
24	E	283	266	0.02
24	E	283	266	0.02

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.384
H2	0.000	0.000	1.478
C3	0.000	1.442	-0.097
C4	1.249	-0.721	-0.097
C5	-1.249	-0.721	-0.097
H6	0.000	1.478	-1.188
H7	1.280	-0.739	-1.188
H8	-1.280	-0.739	-1.188
H9	0.882	1.977	0.255
H10	-0.882	1.977	0.255
H11	1.271	-1.752	0.255
H12	2.153	-0.225	0.255
H13	-2.153	-0.225	0.255
H14	-1.271	-1.752	0.255

	C1	H2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.0935	1.5203	1.5203	1.5203	2.1579	2.1579	2.1579	2.1684	2.1684	2.1684	2.1684	2.1684	2.1684
H2	1.0935		2.1356	2.1356	2.1356	3.0481	3.0481	3.0481	2.4863	2.4863	2.4863	2.4863	2.4863	2.4863
C3	1.5203	2.1356		2.4975	2.4975	1.0909	2.7541	2.7541	1.0897	1.0897	3.4555	2.7453	2.7453	3.4555
C4	1.5203	2.1356	2.4975		2.4975	2.7541	1.0909	2.7541	2.7453	3.4555	1.0897	1.0897	3.4555	2.7453
C5	1.5203	2.1356	2.4975	2.4975		2.7541	2.7541	1.0909	3.4555	2.7453	2.7453	3.4555	1.0897	1.0897
H6	2.1579	3.0481	1.0909	2.7541	2.7541		2.5606	2.5606	1.7624	1.7624	3.7591	3.1009	3.1009	3.7591
H7	2.1579	3.0481	2.7541	1.0909	2.7541	2.5606		2.5606	3.1009	3.7591	1.7624	1.7624	3.7591	3.1009
H8	2.1579	3.0481	2.7541	2.7541	1.0909	2.5606	2.5606		3.7591	3.1009	3.1009	3.7591	1.7624	1.7624
H9	2.1684	2.4863	1.0897	2.7453	3.4555	1.7624	3.1009	3.7591		1.7634	3.7491	2.5422	3.7491	4.3056
H10	2.1684	2.4863	1.0897	3.4555	2.7453	1.7624	3.7591	3.1009	1.7634		4.3056	3.7491	2.5422	3.7491
H11	2.1684	2.4863	3.4555	1.0897	2.7453	3.7591	1.7624	3.1009	3.7491	4.3056		1.7634	3.7491	2.5422
H12	2.1684	2.4863	2.7453	1.0897	3.4555	3.1009	1.7624	3.7591	2.5422	3.7491	1.7634		4.3056	3.7491
H13	2.1684	2.4863	2.7453	3.4555	1.0897	3.1009	3.7591	1.7624	3.7491	2.5422	3.7491	4.3056		1.7634
H14	2.1684	2.4863	3.4555	2.7453	1.0897	3.7591	3.1009	1.7624	4.3056	3.7491	2.5422	3.7491	1.7634

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H6	110.384	C1	C3	H9	111.297
C1	C3	H10	111.297	C1	C4	H7	110.384
C1	C4	H11	111.297	C1	C4	H12	111.297
C1	C5	H8	110.384	C1	C5	H13	111.297
C1	C5	H14	111.297	H2	C1	C3	108.473
H2	C1	C4	108.473	H2	C1	C5	108.473
C3	C1	C4	110.451	C3	C1	C5	110.451
C4	C1	C5	110.451	H6	C3	H9	107.848
H6	C3	H10	107.848	H7	C4	H11	107.848
H7	C4	H12	107.848	H8	C5	H13	107.848
H8	C5	H14	107.848	H9	C3	H10	108.025
H11	C4	H12	108.025	H13	C5	H14	108.025

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

using model chemistry: MP2=FULL/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: MP2=FULL/6-31G(2df,p)

States and conformations

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