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	hartrees
Energy at 0K	-157.902846
Energy at 298.15K	-157.913636
HF Energy	-157.298088
Nuclear repulsion energy	134.429944

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3135	2978	93.71
2	A₁	3061	2908	9.86
3	A₁	3044	2891	18.14
4	A₁	1566	1487	15.46
5	A₁	1482	1408	3.46
6	A₁	1255	1192	0.16
7	A₁	827	785	0.56
8	A₁	445	423	0.17
9	A₂	3134	2976	0.00
10	A₂	1535	1458	0.00
11	A₂	984	934	0.00
12	A₂	225	214	0.00
13	E	3138	2981	53.62
13	E	3138	2981	53.62
14	E	3126	2969	5.76
14	E	3126	2969	5.76
15	E	3055	2902	29.30
15	E	3055	2902	29.30
16	E	1558	1480	3.51
16	E	1558	1480	3.51
17	E	1541	1464	0.45
17	E	1541	1464	0.45
18	E	1459	1386	8.37
18	E	1459	1386	8.37
19	E	1409	1338	1.68
19	E	1409	1338	1.68
20	E	1234	1172	1.58
20	E	1234	1172	1.58
21	E	1011	960	0.19
21	E	1011	960	0.19
22	E	952	904	1.19
22	E	952	904	1.19
23	E	377	358	0.01
23	E	377	358	0.01
24	E	273	260	0.01
24	E	273	260	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.376
H2	0.000	0.000	1.477
C3	0.000	1.455	-0.096
C4	1.260	-0.728	-0.096
C5	-1.260	-0.728	-0.096
H6	0.000	1.503	-1.194
H7	1.302	-0.752	-1.194
H8	-1.302	-0.752	-1.194
H9	0.888	1.991	0.263
H10	-0.888	1.991	0.263
H11	1.280	-1.764	0.263
H12	2.168	-0.227	0.263
H13	-2.168	-0.227	0.263
H14	-1.280	-1.764	0.263

	C1	H2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.1013	1.5302	1.5302	1.5302	2.1736	2.1736	2.1736	2.1829	2.1829	2.1829	2.1829	2.1829	2.1829
H2	1.1013		2.1435	2.1435	2.1435	3.0652	3.0652	3.0652	2.4952	2.4952	2.4952	2.4952	2.4952	2.4952
C3	1.5302	2.1435		2.5210	2.5210	1.0987	2.7877	2.7877	1.0974	1.0974	3.4837	2.7677	2.7677	3.4837
C4	1.5302	2.1435	2.5210		2.5210	2.7877	1.0987	2.7877	2.7677	3.4837	1.0974	1.0974	3.4837	2.7677
C5	1.5302	2.1435	2.5210	2.5210		2.7877	2.7877	1.0987	3.4837	2.7677	2.7677	3.4837	1.0974	1.0974
H6	2.1736	3.0652	1.0987	2.7877	2.7877		2.6038	2.6038	1.7747	1.7747	3.8001	3.1333	3.1333	3.8001
H7	2.1736	3.0652	2.7877	1.0987	2.7877	2.6038		2.6038	3.1333	3.8001	1.7747	1.7747	3.8001	3.1333
H8	2.1736	3.0652	2.7877	2.7877	1.0987	2.6038	2.6038		3.8001	3.1333	3.1333	3.8001	1.7747	1.7747
H9	2.1829	2.4952	1.0974	2.7677	3.4837	1.7747	3.1333	3.8001		1.7754	3.7758	2.5609	3.7758	4.3363
H10	2.1829	2.4952	1.0974	3.4837	2.7677	1.7747	3.8001	3.1333	1.7754		4.3363	3.7758	2.5609	3.7758
H11	2.1829	2.4952	3.4837	1.0974	2.7677	3.8001	1.7747	3.1333	3.7758	4.3363		1.7754	3.7758	2.5609
H12	2.1829	2.4952	2.7677	1.0974	3.4837	3.1333	1.7747	3.8001	2.5609	3.7758	1.7754		4.3363	3.7758
H13	2.1829	2.4952	2.7677	3.4837	1.0974	3.1333	3.8001	1.7747	3.7758	2.5609	3.7758	4.3363		1.7754
H14	2.1829	2.4952	3.4837	2.7677	1.0974	3.8001	3.1333	1.7747	4.3363	3.7758	2.5609	3.7758	1.7754

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H6	110.471	C1	C3	H9	111.290
C1	C3	H10	111.290	C1	C4	H7	110.471
C1	C4	H11	111.290	C1	C4	H12	111.290
C1	C5	H8	110.471	C1	C5	H13	111.290
C1	C5	H14	111.290	H2	C1	C3	107.975
H2	C1	C4	107.975	H2	C1	C5	107.975
C3	C1	C4	110.925	C3	C1	C5	110.925
C4	C1	C5	110.925	H6	C3	H9	107.828
H6	C3	H10	107.828	H7	C4	H11	107.828
H7	C4	H12	107.828	H8	C5	H13	107.828
H8	C5	H14	107.828	H9	C3	H10	107.989
H11	C4	H12	107.989	H13	C5	H14	107.989

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

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

States and conformations

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