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	hartrees
Energy at 0K	-158.451482
Energy at 298.15K	-158.462028
HF Energy	-158.451482
Nuclear repulsion energy	134.572672

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3115	2979	109.61
2	A₁	3040	2908	25.81
3	A₁	3037	2905	2.91
4	A₁	1513	1447	21.24
5	A₁	1426	1364	4.82
6	A₁	1210	1158	0.39
7	A₁	810	775	0.78
8	A₁	435	416	0.22
9	A₂	3115	2979	0.00
10	A₂	1479	1414	0.00
11	A₂	952	911	0.00
12	A₂	168	161	0.00
13	E	3119	2983	57.60
13	E	3119	2983	57.80
14	E	3105	2970	8.59
14	E	3105	2970	8.65
15	E	3034	2902	36.94
15	E	3034	2902	36.92
16	E	1505	1440	5.02
16	E	1505	1440	4.99
17	E	1485	1420	0.35
17	E	1485	1420	0.37
18	E	1403	1342	12.45
18	E	1403	1342	12.51
19	E	1358	1299	1.29
19	E	1358	1299	1.26
20	E	1199	1147	2.46
20	E	1199	1147	2.49
21	E	981	938	0.13
21	E	981	938	0.12
22	E	923	883	1.40
22	E	923	883	1.44
23	E	366	350	0.01
23	E	366	350	0.01
24	E	233	223	0.01
24	E	233	223	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.374
H2	0.000	0.000	1.471
C3	0.000	1.456	-0.096
C4	1.261	-0.728	-0.096
C5	-1.261	-0.728	-0.096
H6	0.000	1.507	-1.190
H7	1.305	-0.753	-1.190
H8	-1.305	-0.753	-1.190
H9	0.884	1.990	0.263
H10	-0.884	1.990	0.263
H11	1.281	-1.761	0.263
H12	2.165	-0.229	0.263
H13	-2.165	-0.229	0.263
H14	-1.281	-1.761	0.263

	C1	H2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.0973	1.5294	1.5294	1.5294	2.1718	2.1718	2.1718	2.1801	2.1801	2.1801	2.1801	2.1801	2.1801
H2	1.0973		2.1386	2.1386	2.1386	3.0584	3.0584	3.0584	2.4899	2.4899	2.4899	2.4899	2.4899	2.4899
C3	1.5294	2.1386		2.5211	2.5211	1.0957	2.7893	2.7893	1.0938	1.0938	3.4805	2.7667	2.7667	3.4805
C4	1.5294	2.1386	2.5211		2.5211	2.7893	1.0957	2.7893	2.7667	3.4805	1.0938	1.0938	3.4805	2.7667
C5	1.5294	2.1386	2.5211	2.5211		2.7893	2.7893	1.0957	3.4805	2.7667	2.7667	3.4805	1.0938	1.0938
H6	2.1718	3.0584	1.0957	2.7893	2.7893		2.6098	2.6098	1.7687	1.7687	3.7987	3.1327	3.1327	3.7987
H7	2.1718	3.0584	2.7893	1.0957	2.7893	2.6098		2.6098	3.1327	3.7987	1.7687	1.7687	3.7987	3.1327
H8	2.1718	3.0584	2.7893	2.7893	1.0957	2.6098	2.6098		3.7987	3.1327	3.1327	3.7987	1.7687	1.7687
H9	2.1801	2.4899	1.0938	2.7667	3.4805	1.7687	3.1327	3.7987		1.7689	3.7712	2.5616	3.7712	4.3305
H10	2.1801	2.4899	1.0938	3.4805	2.7667	1.7687	3.7987	3.1327	1.7689		4.3305	3.7712	2.5616	3.7712
H11	2.1801	2.4899	3.4805	1.0938	2.7667	3.7987	1.7687	3.1327	3.7712	4.3305		1.7689	3.7712	2.5616
H12	2.1801	2.4899	2.7667	1.0938	3.4805	3.1327	1.7687	3.7987	2.5616	3.7712	1.7689		4.3305	3.7712
H13	2.1801	2.4899	2.7667	3.4805	1.0938	3.1327	3.7987	1.7687	3.7712	2.5616	3.7712	4.3305		1.7689
H14	2.1801	2.4899	3.4805	2.7667	1.0938	3.7987	3.1327	1.7687	4.3305	3.7712	2.5616	3.7712	1.7689

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H6	110.560	C1	C3	H9	111.337
C1	C3	H10	111.337	C1	C4	H7	110.560
C1	C4	H11	111.337	C1	C4	H12	111.337
C1	C5	H8	110.560	C1	C5	H13	111.337
C1	C5	H14	111.337	H2	C1	C3	107.880
H2	C1	C4	107.880	H2	C1	C5	107.880
C3	C1	C4	111.015	C3	C1	C5	111.015
C4	C1	C5	111.015	H6	C3	H9	107.767
H6	C3	H10	107.767	H7	C4	H11	107.767
H7	C4	H12	107.767	H8	C5	H13	107.767
H8	C5	H14	107.767	H9	C3	H10	107.918
H11	C4	H12	107.918	H13	C5	H14	107.918

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

using model chemistry: wB97X-D/6-311G**

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	-0.238
2	H	0.121
3	C	-0.300
4	C	-0.300
5	C	-0.300
6	H	0.109
7	H	0.109
8	H	0.109
9	H	0.115
10	H	0.115
11	H	0.115
12	H	0.115
13	H	0.115
14	H	0.115

	x	y	z
x	7.417	0.000	0.000
y	0.000	7.415	-0.002
z	0.000	-0.002	6.623

<r²>	99.081
(<r²>)^1/2	9.954

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

using model chemistry: wB97X-D/6-311G**

States and conformations

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