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	hartrees
Energy at 0K	-157.892244
Energy at 298.15K	-157.903050
HF Energy	-157.298398
Nuclear repulsion energy	134.607262

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3170	2974	87.09
2	A₁	3093	2902	11.11
3	A₁	3080	2890	15.43
4	A₁	1575	1478	16.82
5	A₁	1490	1398	3.83
6	A₁	1261	1184	0.21
7	A₁	833	781	0.62
8	A₁	447	419	0.20
9	A₂	3170	2975	0.00
10	A₂	1545	1449	0.00
11	A₂	988	927	0.00
12	A₂	226	212	0.00
13	E	3174	2978	48.86
13	E	3174	2978	48.86
14	E	3162	2967	5.99
14	E	3162	2967	5.99
15	E	3088	2897	27.26
15	E	3088	2897	27.26
16	E	1568	1471	3.93
16	E	1568	1471	3.93
17	E	1551	1455	0.49
17	E	1551	1455	0.49
18	E	1467	1377	9.70
18	E	1467	1377	9.70
19	E	1417	1329	1.47
19	E	1417	1329	1.47
20	E	1241	1165	1.68
20	E	1241	1165	1.68
21	E	1017	954	0.23
21	E	1017	954	0.23
22	E	956	897	1.31
22	E	956	897	1.31
23	E	378	355	0.00
23	E	378	355	0.00
24	E	273	257	0.01
24	E	273	257	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.376
H2	0.000	0.000	1.474
C3	0.000	1.454	-0.096
C4	1.259	-0.727	-0.096
C5	-1.259	-0.727	-0.096
H6	0.000	1.501	-1.192
H7	1.300	-0.751	-1.192
H8	-1.300	-0.751	-1.192
H9	0.886	1.988	0.263
H10	-0.886	1.988	0.263
H11	1.279	-1.761	0.263
H12	2.165	-0.227	0.263
H13	-2.165	-0.227	0.263
H14	-1.279	-1.761	0.263

	C1	H2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.0987	1.5290	1.5290	1.5290	2.1702	2.1702	2.1702	2.1795	2.1795	2.1795	2.1795	2.1795	2.1795
H2	1.0987		2.1405	2.1405	2.1405	3.0596	3.0596	3.0596	2.4911	2.4911	2.4911	2.4911	2.4911	2.4911
C3	1.5290	2.1405		2.5189	2.5189	1.0964	2.7841	2.7841	1.0949	1.0949	3.4792	2.7642	2.7642	3.4792
C4	1.5290	2.1405	2.5189		2.5189	2.7841	1.0964	2.7841	2.7642	3.4792	1.0949	1.0949	3.4792	2.7642
C5	1.5290	2.1405	2.5189	2.5189		2.7841	2.7841	1.0964	3.4792	2.7642	2.7642	3.4792	1.0949	1.0949
H6	2.1702	3.0596	1.0964	2.7841	2.7841		2.6001	2.6001	1.7712	1.7712	3.7940	3.1284	3.1284	3.7940
H7	2.1702	3.0596	2.7841	1.0964	2.7841	2.6001		2.6001	3.1284	3.7940	1.7712	1.7712	3.7940	3.1284
H8	2.1702	3.0596	2.7841	2.7841	1.0964	2.6001	2.6001		3.7940	3.1284	3.1284	3.7940	1.7712	1.7712
H9	2.1795	2.4911	1.0949	2.7642	3.4792	1.7712	3.1284	3.7940		1.7721	3.7700	2.5574	3.7700	4.3295
H10	2.1795	2.4911	1.0949	3.4792	2.7642	1.7712	3.7940	3.1284	1.7721		4.3295	3.7700	2.5574	3.7700
H11	2.1795	2.4911	3.4792	1.0949	2.7642	3.7940	1.7712	3.1284	3.7700	4.3295		1.7721	3.7700	2.5574
H12	2.1795	2.4911	2.7642	1.0949	3.4792	3.1284	1.7712	3.7940	2.5574	3.7700	1.7721		4.3295	3.7700
H13	2.1795	2.4911	2.7642	3.4792	1.0949	3.1284	3.7940	1.7712	3.7700	2.5574	3.7700	4.3295		1.7721
H14	2.1795	2.4911	3.4792	2.7642	1.0949	3.7940	3.1284	1.7712	4.3295	3.7700	2.5574	3.7700	1.7721

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H6	110.427	C1	C3	H9	111.255
C1	C3	H10	111.255	C1	C4	H7	110.427
C1	C4	H11	111.255	C1	C4	H12	111.255
C1	C5	H8	110.427	C1	C5	H13	111.255
C1	C5	H14	111.255	H2	C1	C3	107.978
H2	C1	C4	107.978	H2	C1	C5	107.978
C3	C1	C4	110.922	C3	C1	C5	110.922
C4	C1	C5	110.922	H6	C3	H9	107.861
H6	C3	H10	107.861	H7	C4	H11	107.861
H7	C4	H12	107.861	H8	C5	H13	107.861
H8	C5	H14	107.861	H9	C3	H10	108.042
H11	C4	H12	108.042	H13	C5	H14	108.042

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

using model chemistry: MP3=FULL/6-31G*

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: MP3=FULL/6-31G*

States and conformations

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