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	hartrees
Energy at 0K	-158.517515
Energy at 298.15K	-158.528173
HF Energy	-158.517515
Nuclear repulsion energy	134.408626

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3085	2979	105.83
2	A₁	3024	2919	15.29
3	A₁	3000	2896	12.30
4	A₁	1516	1464	19.47
5	A₁	1434	1384	3.41
6	A₁	1214	1172	0.19
7	A₁	796	768	0.55
8	A₁	437	422	0.15
9	A₂	3083	2977	0.00
10	A₂	1485	1434	0.00
11	A₂	958	925	0.00
12	A₂	208	201	0.00
13	E	3088	2981	60.96
13	E	3088	2981	60.94
14	E	3075	2969	6.06
14	E	3075	2969	6.07
15	E	3016	2912	34.55
15	E	3016	2912	34.53
16	E	1511	1458	4.63
16	E	1511	1458	4.63
17	E	1492	1440	0.37
17	E	1492	1440	0.37
18	E	1404	1356	7.92
18	E	1404	1356	7.92
19	E	1364	1316	3.25
19	E	1364	1316	3.25
20	E	1193	1152	3.07
20	E	1193	1152	3.07
21	E	971	938	0.01
21	E	971	938	0.01
22	E	927	895	0.78
22	E	927	895	0.78
23	E	363	350	0.03
23	E	363	350	0.03
24	E	255	246	0.01
24	E	255	246	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.371
H2	0.000	0.000	1.468
C3	0.000	1.459	-0.096
C4	1.264	-0.730	-0.096
C5	-1.264	-0.730	-0.096
H6	0.000	1.518	-1.188
H7	1.315	-0.759	-1.188
H8	-1.315	-0.759	-1.188
H9	0.883	1.993	0.265
H10	-0.883	1.993	0.265
H11	1.284	-1.761	0.265
H12	2.167	-0.232	0.265
H13	-2.167	-0.232	0.265
H14	-1.284	-1.761	0.265

	C1	H2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.0966	1.5322	1.5322	1.5322	2.1764	2.1764	2.1764	2.1821	2.1821	2.1821	2.1821	2.1821	2.1821
H2	1.0966		2.1387	2.1387	2.1387	3.0594	3.0594	3.0594	2.4893	2.4893	2.4893	2.4893	2.4893	2.4893
C3	1.5322	2.1387		2.5276	2.5276	1.0944	2.8005	2.8005	1.0928	1.0928	3.4856	2.7723	2.7723	3.4856
C4	1.5322	2.1387	2.5276		2.5276	2.8005	1.0944	2.8005	2.7723	3.4856	1.0928	1.0928	3.4856	2.7723
C5	1.5322	2.1387	2.5276	2.5276		2.8005	2.8005	1.0944	3.4856	2.7723	2.7723	3.4856	1.0928	1.0928
H6	2.1764	3.0594	1.0944	2.8005	2.8005		2.6291	2.6291	1.7657	1.7657	3.8096	3.1416	3.1416	3.8096
H7	2.1764	3.0594	2.8005	1.0944	2.8005	2.6291		2.6291	3.1416	3.8096	1.7657	1.7657	3.8096	3.1416
H8	2.1764	3.0594	2.8005	2.8005	1.0944	2.6291	2.6291		3.8096	3.1416	3.1416	3.8096	1.7657	1.7657
H9	2.1821	2.4893	1.0928	2.7723	3.4856	1.7657	3.1416	3.8096		1.7662	3.7750	2.5681	3.7750	4.3343
H10	2.1821	2.4893	1.0928	3.4856	2.7723	1.7657	3.8096	3.1416	1.7662		4.3343	3.7750	2.5681	3.7750
H11	2.1821	2.4893	3.4856	1.0928	2.7723	3.8096	1.7657	3.1416	3.7750	4.3343		1.7662	3.7750	2.5681
H12	2.1821	2.4893	2.7723	1.0928	3.4856	3.1416	1.7657	3.8096	2.5681	3.7750	1.7662		4.3343	3.7750
H13	2.1821	2.4893	2.7723	3.4856	1.0928	3.1416	3.8096	1.7657	3.7750	2.5681	3.7750	4.3343		1.7662
H14	2.1821	2.4893	3.4856	2.7723	1.0928	3.8096	3.1416	1.7657	4.3343	3.7750	2.5681	3.7750	1.7662

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H6	110.810	C1	C3	H9	111.359
C1	C3	H10	111.359	C1	C4	H7	110.810
C1	C4	H11	111.359	C1	C4	H12	111.359
C1	C5	H8	110.810	C1	C5	H13	111.359
C1	C5	H14	111.359	H2	C1	C3	107.740
H2	C1	C4	107.740	H2	C1	C5	107.740
C3	C1	C4	111.146	C3	C1	C5	111.146
C4	C1	C5	111.146	H6	C3	H9	107.662
H6	C3	H10	107.662	H7	C4	H11	107.662
H7	C4	H12	107.662	H8	C5	H13	107.662
H8	C5	H14	107.662	H9	C3	H10	107.816
H11	C4	H12	107.816	H13	C5	H14	107.816

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

using model chemistry: B3LYP/TZVP

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	-0.057
2	H	0.110
3	C	-0.353
4	C	-0.353
5	C	-0.353
6	H	0.105
7	H	0.105
8	H	0.105
9	H	0.115
10	H	0.115
11	H	0.115
12	H	0.115
13	H	0.115
14	H	0.115

<r²>	99.675
(<r²>)^1/2	9.984

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

using model chemistry: B3LYP/TZVP

States and conformations

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