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	hartrees
Energy at 0K	-158.127189
Energy at 298.15K	-158.137891
HF Energy	-157.356047
Nuclear repulsion energy	134.887077

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3117	2934	92.30
2	A₁	3046	2867	15.55
3	A₁	3039	2860	9.62
4	A₁	1533	1443	15.85
5	A₁	1444	1359	3.68
6	A₁	1229	1156	0.05
7	A₁	818	770	0.42
8	A₁	431	405	0.07
9	A₂	3117	2934	0.00
10	A₂	1502	1414	0.00
11	A₂	964	908	0.00
12	A₂	204	192	0.00
13	E	3122	2938	51.78
13	E	3122	2938	51.78
14	E	3107	2925	8.03
14	E	3107	2925	8.03
15	E	3040	2861	30.35
15	E	3040	2861	30.35
16	E	1527	1437	3.22
16	E	1527	1437	3.22
17	E	1508	1419	0.33
17	E	1508	1419	0.33
18	E	1421	1337	7.63
18	E	1421	1337	7.63
19	E	1380	1299	1.55
19	E	1380	1299	1.55
20	E	1214	1143	1.57
20	E	1214	1143	1.57
21	E	996	937	0.05
21	E	996	937	0.05
22	E	933	879	0.64
22	E	933	878	0.64
23	E	363	342	0.03
23	E	363	342	0.03
24	E	262	246	0.01
24	E	262	246	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.379
H2	0.000	0.000	1.474
C3	0.000	1.451	-0.096
C4	1.257	-0.726	-0.096
C5	-1.257	-0.726	-0.096
H6	0.000	1.495	-1.189
H7	1.294	-0.747	-1.189
H8	-1.294	-0.747	-1.189
H9	0.883	1.985	0.259
H10	-0.883	1.985	0.259
H11	1.278	-1.757	0.259
H12	2.161	-0.228	0.259
H13	-2.161	-0.228	0.259
H14	-1.278	-1.757	0.259

	C1	H2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.0945	1.5273	1.5273	1.5273	2.1661	2.1661	2.1661	2.1760	2.1760	2.1760	2.1760	2.1760	2.1760
H2	1.0945		2.1382	2.1382	2.1382	3.0532	3.0532	3.0532	2.4894	2.4894	2.4894	2.4894	2.4894	2.4894
C3	1.5273	2.1382		2.5138	2.5138	1.0930	2.7754	2.7754	1.0912	1.0912	3.4718	2.7594	2.7594	3.4718
C4	1.5273	2.1382	2.5138		2.5138	2.7754	1.0930	2.7754	2.7594	3.4718	1.0912	1.0912	3.4718	2.7594
C5	1.5273	2.1382	2.5138	2.5138		2.7754	2.7754	1.0930	3.4718	2.7594	2.7594	3.4718	1.0912	1.0912
H6	2.1661	3.0532	1.0930	2.7754	2.7754		2.5890	2.5890	1.7648	1.7648	3.7818	3.1193	3.1193	3.7818
H7	2.1661	3.0532	2.7754	1.0930	2.7754	2.5890		2.5890	3.1193	3.7818	1.7648	1.7648	3.7818	3.1193
H8	2.1661	3.0532	2.7754	2.7754	1.0930	2.5890	2.5890		3.7818	3.1193	3.1193	3.7818	1.7648	1.7648
H9	2.1760	2.4894	1.0912	2.7594	3.4718	1.7648	3.1193	3.7818		1.7660	3.7631	2.5553	3.7631	4.3213
H10	2.1760	2.4894	1.0912	3.4718	2.7594	1.7648	3.7818	3.1193	1.7660		4.3213	3.7631	2.5553	3.7631
H11	2.1760	2.4894	3.4718	1.0912	2.7594	3.7818	1.7648	3.1193	3.7631	4.3213		1.7660	3.7631	2.5553
H12	2.1760	2.4894	2.7594	1.0912	3.4718	3.1193	1.7648	3.7818	2.5553	3.7631	1.7660		4.3213	3.7631
H13	2.1760	2.4894	2.7594	3.4718	1.0912	3.1193	3.7818	1.7648	3.7631	2.5553	3.7631	4.3213		1.7660
H14	2.1760	2.4894	3.4718	2.7594	1.0912	3.7818	3.1193	1.7648	4.3213	3.7631	2.5553	3.7631	1.7660

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H6	110.420	C1	C3	H9	111.316
C1	C3	H10	111.316	C1	C4	H7	110.420
C1	C4	H11	111.316	C1	C4	H12	111.316
C1	C5	H8	110.420	C1	C5	H13	111.316
C1	C5	H14	111.316	H2	C1	C3	108.145
H2	C1	C4	108.145	H2	C1	C5	108.145
C3	C1	C4	110.765	C3	C1	C5	110.765
C4	C1	C5	110.765	H6	C3	H9	107.799
H6	C3	H10	107.799	H7	C4	H11	107.799
H7	C4	H12	107.799	H8	C5	H13	107.799
H8	C5	H14	107.799	H9	C3	H10	108.043
H11	C4	H12	108.043	H13	C5	H14	108.043

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

using model chemistry: CCSD/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: CCSD/cc-pVTZ

States and conformations

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