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	hartrees
Energy at 0K	-158.276431
Energy at 298.15K	-158.287133
HF Energy	-158.074412
Nuclear repulsion energy	134.512985

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3140	2986	105.51
2	A₁	3065	2915	13.81
3	A₁	3050	2900	18.26
4	A₁	1540	1464	19.91
5	A₁	1453	1382	4.03
6	A₁	1230	1170	0.00
7	A₁	811	771	0.43
8	A₁	439	417	0.07
9	A₂	3140	2986	0.00
10	A₂	1508	1434	0.00
11	A₂	968	920	0.00
12	A₂	212	202	0.00
13	E	3144	2990	59.97
13	E	3144	2990	60.00
14	E	3132	2978	5.98
14	E	3132	2978	5.99
15	E	3058	2908	41.82
15	E	3058	2908	41.79
16	E	1533	1458	5.26
16	E	1533	1458	5.26
17	E	1515	1440	0.45
17	E	1515	1440	0.46
18	E	1426	1356	8.47
18	E	1426	1356	8.48
19	E	1378	1311	2.93
19	E	1378	1311	2.93
20	E	1210	1151	1.85
20	E	1210	1151	1.85
21	E	990	941	0.00
21	E	990	941	0.00
22	E	937	891	0.70
22	E	937	891	0.70
23	E	366	348	0.06
23	E	366	348	0.06
24	E	263	250	0.02
24	E	263	250	0.02

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.374
H2	0.000	0.000	1.471
C3	0.000	1.458	-0.096
C4	1.262	-0.729	-0.096
C5	-1.262	-0.729	-0.096
H6	0.000	1.510	-1.189
H7	1.308	-0.755	-1.189
H8	-1.308	-0.755	-1.189
H9	0.884	1.990	0.264
H10	-0.884	1.990	0.264
H11	1.282	-1.761	0.264
H12	2.166	-0.230	0.264
H13	-2.166	-0.230	0.264
H14	-1.282	-1.761	0.264

	C1	H2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.0969	1.5317	1.5317	1.5317	2.1738	2.1738	2.1738	2.1808	2.1808	2.1808	2.1808	2.1808	2.1808
H2	1.0969		2.1403	2.1403	2.1403	3.0591	3.0591	3.0591	2.4902	2.4902	2.4902	2.4902	2.4902	2.4902
C3	1.5317	2.1403		2.5249	2.5249	1.0945	2.7934	2.7934	1.0931	1.0931	3.4831	2.7690	2.7690	3.4831
C4	1.5317	2.1403	2.5249		2.5249	2.7934	1.0945	2.7934	2.7690	3.4831	1.0931	1.0931	3.4831	2.7690
C5	1.5317	2.1403	2.5249	2.5249		2.7934	2.7934	1.0945	3.4831	2.7690	2.7690	3.4831	1.0931	1.0931
H6	2.1738	3.0591	1.0945	2.7934	2.7934		2.6159	2.6159	1.7674	1.7674	3.8020	3.1352	3.1352	3.8020
H7	2.1738	3.0591	2.7934	1.0945	2.7934	2.6159		2.6159	3.1352	3.8020	1.7674	1.7674	3.8020	3.1352
H8	2.1738	3.0591	2.7934	2.7934	1.0945	2.6159	2.6159		3.8020	3.1352	3.1352	3.8020	1.7674	1.7674
H9	2.1808	2.4902	1.0931	2.7690	3.4831	1.7674	3.1352	3.8020		1.7682	3.7724	2.5635	3.7724	4.3317
H10	2.1808	2.4902	1.0931	3.4831	2.7690	1.7674	3.8020	3.1352	1.7682		4.3317	3.7724	2.5635	3.7724
H11	2.1808	2.4902	3.4831	1.0931	2.7690	3.8020	1.7674	3.1352	3.7724	4.3317		1.7682	3.7724	2.5635
H12	2.1808	2.4902	2.7690	1.0931	3.4831	3.1352	1.7674	3.8020	2.5635	3.7724	1.7682		4.3317	3.7724
H13	2.1808	2.4902	2.7690	3.4831	1.0931	3.1352	3.8020	1.7674	3.7724	2.5635	3.7724	4.3317		1.7682
H14	2.1808	2.4902	3.4831	2.7690	1.0931	3.8020	3.1352	1.7674	4.3317	3.7724	2.5635	3.7724	1.7682

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H6	110.627	C1	C3	H9	111.269
C1	C3	H10	111.269	C1	C4	H7	110.627
C1	C4	H11	111.268	C1	C4	H12	111.269
C1	C5	H8	110.627	C1	C5	H13	111.269
C1	C5	H14	111.268	H2	C1	C3	107.877
H2	C1	C4	107.877	H2	C1	C5	107.877
C3	C1	C4	111.017	C3	C1	C5	111.017
C4	C1	C5	111.017	H6	C3	H9	107.786
H6	C3	H10	107.786	H7	C4	H11	107.786
H7	C4	H12	107.786	H8	C5	H13	107.786
H8	C5	H14	107.786	H9	C3	H10	107.953
H11	C4	H12	107.953	H13	C5	H14	107.953

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

using model chemistry: B2PLYP=FULL/6-31+G**

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: B2PLYP=FULL/6-31+G**

States and conformations

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