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	hartrees
Energy at 0K	-158.212322
Energy at 298.15K	-158.222869
HF Energy	-158.212322
Nuclear repulsion energy	133.705376

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3048	2997	92.68
2	A₁	2975	2926	13.88
3	A₁	2949	2900	16.22
4	A₁	1496	1472	16.31
5	A₁	1405	1382	2.83
6	A₁	1184	1165	0.55
7	A₁	794	781	0.83
8	A₁	418	411	0.40
9	A₂	3049	2999	0.00
10	A₂	1463	1439	0.00
11	A₂	934	918	0.00
12	A₂	216	213	0.00
13	E	3053	3002	52.55
13	E	3053	3002	52.55
14	E	3040	2989	6.85
14	E	3040	2989	6.85
15	E	2969	2920	34.63
15	E	2969	2920	34.63
16	E	1490	1465	3.32
16	E	1490	1465	3.32
17	E	1470	1446	0.51
17	E	1470	1446	0.51
18	E	1377	1354	6.50
18	E	1377	1354	6.50
19	E	1328	1306	4.15
19	E	1328	1306	4.15
20	E	1172	1153	2.47
20	E	1172	1153	2.47
21	E	963	947	0.21
21	E	963	947	0.21
22	E	905	890	1.91
22	E	905	890	1.91
23	E	354	348	0.00
23	E	354	348	0.00
24	E	257	252	0.02
24	E	257	252	0.02

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.375
H2	0.000	0.000	1.484
C3	0.000	1.463	-0.096
C4	1.267	-0.731	-0.096
C5	-1.267	-0.731	-0.096
H6	0.000	1.518	-1.201
H7	1.315	-0.759	-1.201
H8	-1.315	-0.759	-1.201
H9	0.893	2.003	0.266
H10	-0.893	2.003	0.266
H11	1.288	-1.775	0.266
H12	2.181	-0.228	0.266
H13	-2.181	-0.228	0.266
H14	-1.288	-1.775	0.266

	C1	H2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.1090	1.5365	1.5365	1.5365	2.1879	2.1879	2.1879	2.1958	2.1958	2.1958	2.1958	2.1958	2.1958
H2	1.1090		2.1529	2.1529	2.1529	3.0841	3.0841	3.0841	2.5088	2.5088	2.5088	2.5088	2.5088	2.5088
C3	1.5365	2.1529		2.5333	2.5333	1.1060	2.8080	2.8080	1.1044	1.1044	3.5029	2.7834	2.7834	3.5029
C4	1.5365	2.1529	2.5333		2.5333	2.8080	1.1060	2.8080	2.7834	3.5029	1.1044	1.1044	3.5029	2.7834
C5	1.5365	2.1529	2.5333	2.5333		2.8080	2.8080	1.1060	3.5029	2.7834	2.7834	3.5029	1.1044	1.1044
H6	2.1879	3.0841	1.1060	2.8080	2.8080		2.6296	2.6296	1.7836	1.7836	3.8278	3.1555	3.1555	3.8278
H7	2.1879	3.0841	2.8080	1.1060	2.8080	2.6296		2.6296	3.1555	3.8278	1.7836	1.7836	3.8278	3.1555
H8	2.1879	3.0841	2.8080	2.8080	1.1060	2.6296	2.6296		3.8278	3.1555	3.1555	3.8278	1.7836	1.7836
H9	2.1958	2.5088	1.1044	2.7834	3.5029	1.7836	3.1555	3.8278		1.7854	3.7984	2.5768	3.7984	4.3622
H10	2.1958	2.5088	1.1044	3.5029	2.7834	1.7836	3.8278	3.1555	1.7854		4.3622	3.7984	2.5768	3.7984
H11	2.1958	2.5088	3.5029	1.1044	2.7834	3.8278	1.7836	3.1555	3.7984	4.3622		1.7854	3.7984	2.5768
H12	2.1958	2.5088	2.7834	1.1044	3.5029	3.1555	1.7836	3.8278	2.5768	3.7984	1.7854		4.3622	3.7984
H13	2.1958	2.5088	2.7834	3.5029	1.1044	3.1555	3.8278	1.7836	3.7984	2.5768	3.7984	4.3622		1.7854
H14	2.1958	2.5088	3.5029	2.7834	1.1044	3.8278	3.1555	1.7836	4.3622	3.7984	2.5768	3.7984	1.7854

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H6	110.726	C1	C3	H9	111.444
C1	C3	H10	111.444	C1	C4	H7	110.726
C1	C4	H11	111.444	C1	C4	H12	111.444
C1	C5	H8	110.726	C1	C5	H13	111.444
C1	C5	H14	111.444	H2	C1	C3	107.844
H2	C1	C4	107.844	H2	C1	C5	107.844
C3	C1	C4	111.048	C3	C1	C5	111.048
C4	C1	C5	111.048	H6	C3	H9	107.592
H6	C3	H10	107.592	H7	C4	H11	107.592
H7	C4	H12	107.592	H8	C5	H13	107.592
H8	C5	H14	107.592	H9	C3	H10	107.864
H11	C4	H12	107.864	H13	C5	H14	107.864

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

using model chemistry: PBEPBEultrafine/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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Number	Element	Mulliken
1	C	-0.089
2	H	0.140
3	C	-0.473
4	C	-0.473
5	C	-0.473
6	H	0.151
7	H	0.151
8	H	0.151
9	H	0.153
10	H	0.153
11	H	0.153
12	H	0.153
13	H	0.153
14	H	0.153

	x	y	z
x	6.943	-0.000	0.000
y	-0.000	6.943	0.000
z	0.000	0.000	6.178

<r²>	99.848
(<r²>)^1/2	9.992

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

using model chemistry: PBEPBEultrafine/6-31G*

States and conformations

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