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	hartrees
Energy at 0K	-158.141400
Energy at 298.15K	-158.152156
HF Energy	-157.356028
Nuclear repulsion energy	135.733728

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3154	2994	71.89
2	A₁	3084	2928	20.71
3	A₁	3076	2921	0.65
4	A₁	1540	1462	18.90
5	A₁	1433	1361	4.97
6	A₁	1222	1160	0.06
7	A₁	827	785	0.59
8	A₁	431	409	0.09
9	A₂	3157	2997	0.00
10	A₂	1506	1429	0.00
11	A₂	963	914	0.00
12	A₂	214	203	0.00
13	E	3159	2999	39.77
13	E	3159	2999	39.77
14	E	3146	2987	8.28
14	E	3146	2987	8.28
15	E	3076	2921	26.99
15	E	3076	2921	26.99
16	E	1532	1454	4.07
16	E	1532	1454	4.07
17	E	1513	1436	0.53
17	E	1513	1436	0.53
18	E	1409	1338	9.47
18	E	1409	1338	9.47
19	E	1376	1306	1.03
19	E	1376	1306	1.03
20	E	1215	1154	1.55
20	E	1215	1154	1.55
21	E	1003	952	0.13
21	E	1003	952	0.13
22	E	934	887	1.00
22	E	934	887	1.00
23	E	365	347	0.02
23	E	365	347	0.02
24	E	273	260	0.02
24	E	273	260	0.02

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.381
H2	0.000	0.000	1.470
C3	0.000	1.439	-0.096
C4	1.246	-0.720	-0.096
C5	-1.246	-0.720	-0.096
H6	0.000	1.471	-1.184
H7	1.274	-0.735	-1.184
H8	-1.274	-0.735	-1.184
H9	0.880	1.971	0.254
H10	-0.880	1.971	0.254
H11	1.267	-1.747	0.254
H12	2.147	-0.223	0.254
H13	-2.147	-0.223	0.254
H14	-1.267	-1.747	0.254

	C1	H2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.0885	1.5163	1.5163	1.5163	2.1477	2.1477	2.1477	2.1619	2.1619	2.1619	2.1619	2.1619	2.1619
H2	1.0885		2.1269	2.1269	2.1269	3.0340	3.0340	3.0340	2.4771	2.4771	2.4771	2.4771	2.4771	2.4771
C3	1.5163	2.1269		2.4925	2.4925	1.0880	2.7446	2.7446	1.0861	1.0861	3.4468	2.7374	2.7374	3.4468
C4	1.5163	2.1269	2.4925		2.4925	2.7446	1.0880	2.7446	2.7374	3.4468	1.0861	1.0861	3.4468	2.7374
C5	1.5163	2.1269	2.4925	2.4925		2.7446	2.7446	1.0880	3.4468	2.7374	2.7374	3.4468	1.0861	1.0861
H6	2.1477	3.0340	1.0880	2.7446	2.7446		2.5474	2.5474	1.7583	1.7583	3.7454	3.0894	3.0894	3.7454
H7	2.1477	3.0340	2.7446	1.0880	2.7446	2.5474		2.5474	3.0894	3.7454	1.7583	1.7583	3.7454	3.0894
H8	2.1477	3.0340	2.7446	2.7446	1.0880	2.5474	2.5474		3.7454	3.0894	3.0894	3.7454	1.7583	1.7583
H9	2.1619	2.4771	1.0861	2.7374	3.4468	1.7583	3.0894	3.7454		1.7601	3.7381	2.5331	3.7381	4.2932
H10	2.1619	2.4771	1.0861	3.4468	2.7374	1.7583	3.7454	3.0894	1.7601		4.2932	3.7381	2.5331	3.7381
H11	2.1619	2.4771	3.4468	1.0861	2.7374	3.7454	1.7583	3.0894	3.7381	4.2932		1.7601	3.7381	2.5331
H12	2.1619	2.4771	2.7374	1.0861	3.4468	3.0894	1.7583	3.7454	2.5331	3.7381	1.7601		4.2932	3.7381
H13	2.1619	2.4771	2.7374	3.4468	1.0861	3.0894	3.7454	1.7583	3.7381	2.5331	3.7381	4.2932		1.7601
H14	2.1619	2.4771	3.4468	2.7374	1.0861	3.7454	3.0894	1.7583	4.2932	3.7381	2.5331	3.7381	1.7601

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H6	110.031	C1	C3	H9	111.276
C1	C3	H10	111.276	C1	C4	H7	110.031
C1	C4	H11	111.276	C1	C4	H12	111.276
C1	C5	H8	110.031	C1	C5	H13	111.276
C1	C5	H14	111.276	H2	C1	C3	108.363
H2	C1	C4	108.363	H2	C1	C5	108.363
C3	C1	C4	110.556	C3	C1	C5	110.556
C4	C1	C5	110.556	H6	C3	H9	107.945
H6	C3	H10	107.945	H7	C4	H11	107.945
H7	C4	H12	107.945	H8	C5	H13	107.945
H8	C5	H14	107.945	H9	C3	H10	108.241
H11	C4	H12	108.241	H13	C5	H14	108.241

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

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

States and conformations

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