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	hartrees
Energy at 0K	-155.680225
Energy at 298.15K	-155.690717
HF Energy	-155.463631
Nuclear repulsion energy	132.354330

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3553	3158	11.36
2	A₁	3434	3052	6.33
3	A₁	3370	2996	0.99
4	A₁	1743	1549	3.21
5	A₁	1634	1452	0.10
6	A₁	1357	1206	1.91
7	A₁	882	784	0.49
8	A₁	455	405	0.41
9	A₂	3551	3157	0.00
10	A₂	1734	1541	0.00
11	A₂	1081	961	0.00
12	A₂	215	192	0.00
13	E	3553	3158	4.63
13	E	3553	3158	4.63
14	E	3552	3157	1.43
14	E	3552	3157	1.43
15	E	3372	2997	4.95
15	E	3372	2997	4.95
16	E	1743	1550	0.43
16	E	1743	1550	0.43
17	E	1734	1541	0.05
17	E	1734	1541	0.05
18	E	1620	1440	0.00
18	E	1620	1440	0.00
19	E	1534	1364	10.38
19	E	1534	1364	10.38
20	E	1331	1183	2.46
20	E	1331	1183	2.46
21	E	1091	969	0.28
21	E	1091	969	0.28
22	E	1039	923	1.01
22	E	1039	923	1.01
23	E	377	335	0.00
23	E	377	335	0.00
24	E	247	219	0.01
24	E	247	219	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.385
H2	0.000	0.000	1.499
C3	0.000	1.493	-0.100
C4	1.293	-0.747	-0.100
C5	-1.293	-0.747	-0.100
H6	0.000	1.548	-1.206
H7	1.341	-0.774	-1.206
H8	-1.341	-0.774	-1.206
H9	0.896	2.028	0.269
H10	-0.896	2.028	0.269
H11	1.308	-1.790	0.269
H12	2.204	-0.238	0.269
H13	-2.204	-0.238	0.269
H14	-1.308	-1.790	0.269

	C1	H2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.1136	1.5701	1.5701	1.5701	2.2200	2.2200	2.2200	2.2203	2.2203	2.2203	2.2203	2.2203	2.2203
H2	1.1136		2.1877	2.1877	2.1877	3.1164	3.1164	3.1164	2.5353	2.5353	2.5353	2.5353	2.5353	2.5353
C3	1.5701	2.1877		2.5864	2.5864	1.1072	2.8568	2.8568	1.1071	1.1071	3.5537	2.8271	2.8271	3.5537
C4	1.5701	2.1877	2.5864		2.5864	2.8568	1.1072	2.8568	2.8271	3.5537	1.1071	1.1071	3.5537	2.8271
C5	1.5701	2.1877	2.5864	2.5864		2.8568	2.8568	1.1072	3.5537	2.8271	2.8271	3.5537	1.1071	1.1071
H6	2.2200	3.1164	1.1072	2.8568	2.8568		2.6815	2.6815	1.7916	1.7916	3.8771	3.1977	3.1977	3.8771
H7	2.2200	3.1164	2.8568	1.1072	2.8568	2.6815		2.6815	3.1977	3.8771	1.7916	1.7916	3.8771	3.1977
H8	2.2200	3.1164	2.8568	2.8568	1.1072	2.6815	2.6815		3.8771	3.1977	3.1977	3.8771	1.7916	1.7916
H9	2.2203	2.5353	1.1071	2.8271	3.5537	1.7916	3.1977	3.8771		1.7926	3.8403	2.6163	3.8403	4.4089
H10	2.2203	2.5353	1.1071	3.5537	2.8271	1.7916	3.8771	3.1977	1.7926		4.4089	3.8403	2.6163	3.8403
H11	2.2203	2.5353	3.5537	1.1071	2.8271	3.8771	1.7916	3.1977	3.8403	4.4089		1.7926	3.8403	2.6163
H12	2.2203	2.5353	2.8271	1.1071	3.5537	3.1977	1.7916	3.8771	2.6163	3.8403	1.7926		4.4089	3.8403
H13	2.2203	2.5353	2.8271	3.5537	1.1071	3.1977	3.8771	1.7916	3.8403	2.6163	3.8403	4.4089		1.7926
H14	2.2203	2.5353	3.5537	2.8271	1.1071	3.8771	3.1977	1.7916	4.4089	3.8403	2.6163	3.8403	1.7926

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H6	110.844	C1	C3	H9	110.870
C1	C3	H10	110.870	C1	C4	H7	110.844
C1	C4	H11	110.870	C1	C4	H12	110.870
C1	C5	H8	110.844	C1	C5	H13	110.870
C1	C5	H14	110.870	H2	C1	C3	108.002
H2	C1	C4	108.002	H2	C1	C5	108.002
C3	C1	C4	110.900	C3	C1	C5	110.900
C4	C1	C5	110.900	H6	C3	H9	108.015
H6	C3	H10	108.015	H7	C4	H11	108.015
H7	C4	H12	108.015	H8	C5	H13	108.015
H8	C5	H14	108.015	H9	C3	H10	108.109
H11	C4	H12	108.109	H13	C5	H14	108.109

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

using model chemistry: MP2=FULL/STO-3G

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/STO-3G

States and conformations

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