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	hartrees
Energy at 0K	-157.885168
Energy at 298.15K	-157.895946
HF Energy	-157.297992
Nuclear repulsion energy	134.335913

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3130	2981	96.59
2	A₁	3056	2910	10.05
3	A₁	3038	2893	18.67
4	A₁	1564	1489	15.00
5	A₁	1480	1409	3.31
6	A₁	1253	1193	0.13
7	A₁	826	786	0.54
8	A₁	444	423	0.16
9	A₂	3128	2979	0.00
10	A₂	1534	1460	0.00
11	A₂	982	935	0.00
12	A₂	224	213	0.00
13	E	3133	2984	55.27
13	E	3133	2984	55.27
14	E	3121	2972	5.96
14	E	3121	2972	5.96
15	E	3050	2904	30.17
15	E	3050	2904	30.17
16	E	1557	1482	3.36
16	E	1557	1482	3.36
17	E	1540	1466	0.44
17	E	1540	1466	0.44
18	E	1457	1387	8.05
18	E	1457	1387	8.05
19	E	1407	1340	1.75
19	E	1407	1340	1.75
20	E	1233	1174	1.55
20	E	1233	1174	1.55
21	E	1010	961	0.18
21	E	1010	961	0.18
22	E	950	904	1.12
22	E	950	904	1.12
23	E	375	358	0.01
23	E	375	358	0.01
24	E	272	259	0.01
24	E	272	259	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.376
H2	0.000	0.000	1.478
C3	0.000	1.458	-0.096
C4	1.262	-0.729	-0.096
C5	-1.262	-0.729	-0.096
H6	0.000	1.506	-1.195
H7	1.305	-0.753	-1.195
H8	-1.305	-0.753	-1.195
H9	0.888	1.994	0.264
H10	-0.888	1.994	0.264
H11	1.282	-1.766	0.264
H12	2.171	-0.228	0.264
H13	-2.171	-0.228	0.264
H14	-1.282	-1.766	0.264

	C1	H2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.1019	1.5322	1.5322	1.5322	2.1760	2.1760	2.1760	2.1853	2.1853	2.1853	2.1853	2.1853	2.1853
H2	1.1019		2.1453	2.1453	2.1453	3.0675	3.0675	3.0675	2.4972	2.4972	2.4972	2.4972	2.4972	2.4972
C3	1.5322	2.1453		2.5249	2.5249	1.0994	2.7923	2.7923	1.0980	1.0980	3.4881	2.7715	2.7715	3.4881
C4	1.5322	2.1453	2.5249		2.5249	2.7923	1.0994	2.7923	2.7715	3.4881	1.0980	1.0980	3.4881	2.7715
C5	1.5322	2.1453	2.5249	2.5249		2.7923	2.7923	1.0994	3.4881	2.7715	2.7715	3.4881	1.0980	1.0980
H6	2.1760	3.0675	1.0994	2.7923	2.7923		2.6092	2.6092	1.7757	1.7757	3.8053	3.1377	3.1377	3.8053
H7	2.1760	3.0675	2.7923	1.0994	2.7923	2.6092		2.6092	3.1377	3.8053	1.7757	1.7757	3.8053	3.1377
H8	2.1760	3.0675	2.7923	2.7923	1.0994	2.6092	2.6092		3.8053	3.1377	3.1377	3.8053	1.7757	1.7757
H9	2.1853	2.4972	1.0980	2.7715	3.4881	1.7757	3.1377	3.8053		1.7764	3.7801	2.5647	3.7801	4.3411
H10	2.1853	2.4972	1.0980	3.4881	2.7715	1.7757	3.8053	3.1377	1.7764		4.3411	3.7801	2.5647	3.7801
H11	2.1853	2.4972	3.4881	1.0980	2.7715	3.8053	1.7757	3.1377	3.7801	4.3411		1.7764	3.7801	2.5647
H12	2.1853	2.4972	2.7715	1.0980	3.4881	3.1377	1.7757	3.8053	2.5647	3.7801	1.7764		4.3411	3.7801
H13	2.1853	2.4972	2.7715	3.4881	1.0980	3.1377	3.8053	1.7757	3.7801	2.5647	3.7801	4.3411		1.7764
H14	2.1853	2.4972	3.4881	2.7715	1.0980	3.8053	3.1377	1.7757	4.3411	3.7801	2.5647	3.7801	1.7764

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H6	110.478	C1	C3	H9	111.297
C1	C3	H10	111.297	C1	C4	H7	110.478
C1	C4	H11	111.297	C1	C4	H12	111.297
C1	C5	H8	110.478	C1	C5	H13	111.297
C1	C5	H14	111.297	H2	C1	C3	107.939
H2	C1	C4	107.939	H2	C1	C5	107.939
C3	C1	C4	110.959	C3	C1	C5	110.959
C4	C1	C5	110.959	H6	C3	H9	107.822
H6	C3	H10	107.822	H7	C4	H11	107.822
H7	C4	H12	107.822	H8	C5	H13	107.822
H8	C5	H14	107.822	H9	C3	H10	107.977
H11	C4	H12	107.977	H13	C5	H14	107.977

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

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

States and conformations

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