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	hartrees
Energy at 0K	-158.164389
Energy at 298.15K	-158.175046
HF Energy	-157.356768
Nuclear repulsion energy	135.643785

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3141	2988	69.72
2	A₁	3065	2916	17.01
3	A₁	3058	2910	5.38
4	A₁	1539	1464	19.31
5	A₁	1433	1363	4.38
6	A₁	1223	1164	0.05
7	A₁	828	787	0.54
8	A₁	429	408	0.10
9	A₂	3145	2992	0.00
10	A₂	1499	1426	0.00
11	A₂	963	916	0.00
12	A₂	180	171	0.00
13	E	3147	2994	39.55
13	E	3147	2994	39.55
14	E	3134	2982	7.62
14	E	3134	2982	7.62
15	E	3061	2912	29.38
15	E	3061	2912	29.38
16	E	1527	1453	4.14
16	E	1527	1453	4.14
17	E	1510	1436	0.46
17	E	1510	1436	0.46
18	E	1405	1337	9.72
18	E	1405	1337	9.72
19	E	1370	1303	1.05
19	E	1370	1303	1.05
20	E	1212	1153	1.46
20	E	1212	1153	1.46
21	E	1001	952	0.14
21	E	1001	952	0.14
22	E	928	883	0.89
22	E	928	883	0.89
23	E	366	348	0.02
23	E	366	348	0.02
24	E	256	244	0.02
24	E	256	244	0.02

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.381
H2	0.000	0.000	1.473
C3	0.000	1.439	-0.097
C4	1.246	-0.719	-0.097
C5	-1.246	-0.719	-0.097
H6	0.000	1.473	-1.186
H7	1.276	-0.737	-1.186
H8	-1.276	-0.737	-1.186
H9	0.882	1.970	0.256
H10	-0.882	1.970	0.256
H11	1.265	-1.749	0.256
H12	2.147	-0.221	0.256
H13	-2.147	-0.221	0.256
H14	-1.265	-1.749	0.256

	C1	H2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.0920	1.5161	1.5161	1.5161	2.1507	2.1507	2.1507	2.1619	2.1619	2.1619	2.1619	2.1619	2.1619
H2	1.0920		2.1293	2.1293	2.1293	3.0398	3.0398	3.0398	2.4775	2.4775	2.4775	2.4775	2.4775	2.4775
C3	1.5161	2.1293		2.4923	2.4923	1.0901	2.7472	2.7472	1.0885	1.0885	3.4477	2.7365	2.7365	3.4477
C4	1.5161	2.1293	2.4923		2.4923	2.7472	1.0901	2.7472	2.7365	3.4477	1.0885	1.0885	3.4477	2.7365
C5	1.5161	2.1293	2.4923	2.4923		2.7472	2.7472	1.0901	3.4477	2.7365	2.7365	3.4477	1.0885	1.0885
H6	2.1507	3.0398	1.0901	2.7472	2.7472		2.5515	2.5515	1.7624	1.7624	3.7499	3.0918	3.0918	3.7499
H7	2.1507	3.0398	2.7472	1.0901	2.7472	2.5515		2.5515	3.0918	3.7499	1.7624	1.7624	3.7499	3.0918
H8	2.1507	3.0398	2.7472	2.7472	1.0901	2.5515	2.5515		3.7499	3.0918	3.0918	3.7499	1.7624	1.7624
H9	2.1619	2.4775	1.0885	2.7365	3.4477	1.7624	3.0918	3.7499		1.7646	3.7383	2.5294	3.7383	4.2939
H10	2.1619	2.4775	1.0885	3.4477	2.7365	1.7624	3.7499	3.0918	1.7646		4.2939	3.7383	2.5294	3.7383
H11	2.1619	2.4775	3.4477	1.0885	2.7365	3.7499	1.7624	3.0918	3.7383	4.2939		1.7646	3.7383	2.5294
H12	2.1619	2.4775	2.7365	1.0885	3.4477	3.0918	1.7624	3.7499	2.5294	3.7383	1.7646		4.2939	3.7383
H13	2.1619	2.4775	2.7365	3.4477	1.0885	3.0918	3.7499	1.7624	3.7383	2.5294	3.7383	4.2939		1.7646
H14	2.1619	2.4775	3.4477	2.7365	1.0885	3.7499	3.0918	1.7624	4.2939	3.7383	2.5294	3.7383	1.7646

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H6	110.154	C1	C3	H9	111.143
C1	C3	H10	111.143	C1	C4	H7	110.154
C1	C4	H11	111.143	C1	C4	H12	111.143
C1	C5	H8	110.154	C1	C5	H13	111.143
C1	C5	H14	111.143	H2	C1	C3	108.358
H2	C1	C4	108.358	H2	C1	C5	108.358
C3	C1	C4	110.561	C3	C1	C5	110.561
C4	C1	C5	110.561	H6	C3	H9	107.990
H6	C3	H10	107.990	H7	C4	H11	107.990
H7	C4	H12	107.990	H8	C5	H13	107.990
H8	C5	H14	107.990	H9	C3	H10	108.304
H11	C4	H12	108.304	H13	C5	H14	108.304

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

using model chemistry: MP2=FULL/aug-cc-pVTZ

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/aug-cc-pVTZ

States and conformations

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