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	hartrees
Energy at 0K	-157.800864
Energy at 298.15K	-157.811730
HF Energy	-157.298764
Nuclear repulsion energy	134.887621

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3215	2976	101.33
2	A₁	3142	2908	8.96
3	A₁	3126	2894	19.73
4	A₁	1604	1485	15.50
5	A₁	1521	1408	3.46
6	A₁	1284	1189	0.15
7	A₁	844	781	0.53
8	A₁	454	420	0.18
9	A₂	3212	2974	0.00
10	A₂	1573	1456	0.00
11	A₂	1007	933	0.00
12	A₂	227	210	0.00
13	E	3217	2978	57.81
13	E	3217	2978	57.81
14	E	3205	2967	5.44
14	E	3205	2967	5.43
15	E	3133	2901	31.30
15	E	3133	2901	31.30
16	E	1597	1478	3.37
16	E	1597	1478	3.37
17	E	1579	1462	0.40
17	E	1579	1462	0.41
18	E	1499	1388	8.42
18	E	1499	1388	8.42
19	E	1444	1337	1.80
19	E	1444	1337	1.79
20	E	1264	1170	1.74
20	E	1264	1170	1.75
21	E	1033	956	0.17
21	E	1033	956	0.17
22	E	974	902	1.12
22	E	974	902	1.12
23	E	383	355	0.01
23	E	383	355	0.01
24	E	277	256	0.01
24	E	277	256	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.374
H2	0.000	0.000	1.469
C3	0.000	1.452	-0.096
C4	1.258	-0.726	-0.096
C5	-1.258	-0.726	-0.096
H6	0.000	1.503	-1.187
H7	1.301	-0.751	-1.187
H8	-1.301	-0.751	-1.187
H9	0.882	1.984	0.262
H10	-0.882	1.984	0.262
H11	1.277	-1.756	0.262
H12	2.160	-0.228	0.262
H13	-2.160	-0.228	0.262
H14	-1.277	-1.756	0.262

	C1	H2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.0945	1.5266	1.5266	1.5266	2.1673	2.1673	2.1673	2.1747	2.1747	2.1747	2.1747	2.1747	2.1747
H2	1.0945		2.1351	2.1351	2.1351	3.0518	3.0518	3.0518	2.4844	2.4844	2.4844	2.4844	2.4844	2.4844
C3	1.5266	2.1351		2.5154	2.5154	1.0923	2.7822	2.7822	1.0910	1.0910	3.4721	2.7599	2.7599	3.4721
C4	1.5266	2.1351	2.5154		2.5154	2.7822	1.0923	2.7822	2.7599	3.4721	1.0910	1.0910	3.4721	2.7599
C5	1.5266	2.1351	2.5154	2.5154		2.7822	2.7822	1.0923	3.4721	2.7599	2.7599	3.4721	1.0910	1.0910
H6	2.1673	3.0518	1.0923	2.7822	2.7822		2.6029	2.6029	1.7641	1.7641	3.7888	3.1245	3.1245	3.7888
H7	2.1673	3.0518	2.7822	1.0923	2.7822	2.6029		2.6029	3.1245	3.7888	1.7641	1.7641	3.7888	3.1245
H8	2.1673	3.0518	2.7822	2.7822	1.0923	2.6029	2.6029		3.7888	3.1245	3.1245	3.7888	1.7641	1.7641
H9	2.1747	2.4844	1.0910	2.7599	3.4721	1.7641	3.1245	3.7888		1.7646	3.7616	2.5549	3.7616	4.3195
H10	2.1747	2.4844	1.0910	3.4721	2.7599	1.7641	3.7888	3.1245	1.7646		4.3195	3.7616	2.5549	3.7616
H11	2.1747	2.4844	3.4721	1.0910	2.7599	3.7888	1.7641	3.1245	3.7616	4.3195		1.7646	3.7616	2.5549
H12	2.1747	2.4844	2.7599	1.0910	3.4721	3.1245	1.7641	3.7888	2.5549	3.7616	1.7646		4.3195	3.7616
H13	2.1747	2.4844	2.7599	3.4721	1.0910	3.1245	3.7888	1.7641	3.7616	2.5549	3.7616	4.3195		1.7646
H14	2.1747	2.4844	3.4721	2.7599	1.0910	3.7888	3.1245	1.7641	4.3195	3.7616	2.5549	3.7616	1.7646

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H6	110.603	C1	C3	H9	111.270
C1	C3	H10	111.270	C1	C4	H7	110.603
C1	C4	H11	111.270	C1	C4	H12	111.270
C1	C5	H8	110.603	C1	C5	H13	111.270
C1	C5	H14	111.270	H2	C1	C3	107.952
H2	C1	C4	107.952	H2	C1	C5	107.952
C3	C1	C4	110.946	C3	C1	C5	110.946
C4	C1	C5	110.946	H6	C3	H9	107.803
H6	C3	H10	107.803	H7	C4	H11	107.803
H7	C4	H12	107.802	H8	C5	H13	107.802
H8	C5	H14	107.803	H9	C3	H10	107.942
H11	C4	H12	107.942	H13	C5	H14	107.942

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

using model chemistry: CISD/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: CISD/6-31G*

States and conformations

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