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	hartrees
Energy at 0K	-27.775027
Energy at 298.15K	-27.785935
HF Energy	-27.775027
Nuclear repulsion energy	79.016690

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3278	2944	249.61
2	A₁	3215	2888	1.40
3	A₁	3206	2879	34.67
4	A₁	1641	1473	15.02
5	A₁	1561	1402	2.53
6	A₁	1309	1175	0.18
7	A₁	848	761	0.23
8	A₁	455	408	0.01
9	A₂	3262	2930	0.00
10	A₂	1610	1446	0.00
11	A₂	1028	923	0.00
12	A₂	231	207	0.00
13	E	3271	2937	121.34
13	E	3271	2937	121.34
14	E	3262	2929	3.88
14	E	3262	2929	3.88
15	E	3199	2873	67.70
15	E	3199	2873	67.70
16	E	1633	1467	2.08
16	E	1633	1467	2.08
17	E	1616	1451	0.22
17	E	1616	1451	0.22
18	E	1547	1389	4.33
18	E	1547	1389	4.33
19	E	1474	1323	3.88
19	E	1474	1323	3.88
20	E	1288	1156	2.44
20	E	1288	1156	2.44
21	E	1045	938	0.01
21	E	1045	938	0.01
22	E	992	891	0.66
22	E	992	891	0.66
23	E	383	344	0.04
23	E	383	344	0.04
24	E	278	250	0.01
24	E	278	250	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.388
H2	0.000	0.000	1.482
C3	0.000	1.464	-0.091
C4	1.268	-0.732	-0.091
C5	-1.268	-0.732	-0.091
H6	0.000	1.516	-1.183
H7	1.313	-0.758	-1.183
H8	-1.313	-0.758	-1.183
H9	0.883	1.999	0.268
H10	-0.883	1.999	0.268
H11	1.289	-1.764	0.268
H12	2.172	-0.234	0.268
H13	-2.172	-0.234	0.268
H14	-1.289	-1.764	0.268

	C1	H2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.0931	1.5409	1.5409	1.5409	2.1837	2.1837	2.1837	2.1882	2.1882	2.1882	2.1882	2.1882	2.1882
H2	1.0931		2.1488	2.1488	2.1488	3.0659	3.0659	3.0659	2.4994	2.4994	2.4994	2.4994	2.4994	2.4994
C3	1.5409	2.1488		2.5364	2.5364	1.0936	2.8027	2.8027	1.0927	1.0927	3.4948	2.7810	2.7810	3.4948
C4	1.5409	2.1488	2.5364		2.5364	2.8027	1.0936	2.8027	2.7810	3.4948	1.0927	1.0927	3.4948	2.7810
C5	1.5409	2.1488	2.5364	2.5364		2.8027	2.8027	1.0936	3.4948	2.7810	2.7810	3.4948	1.0927	1.0927
H6	2.1837	3.0659	1.0936	2.8027	2.8027		2.6255	2.6255	1.7661	1.7661	3.8113	3.1446	3.1446	3.8113
H7	2.1837	3.0659	2.8027	1.0936	2.8027	2.6255		2.6255	3.1446	3.8113	1.7661	1.7661	3.8113	3.1446
H8	2.1837	3.0659	2.8027	2.8027	1.0936	2.6255	2.6255		3.8113	3.1446	3.1446	3.8113	1.7661	1.7661
H9	2.1882	2.4994	1.0927	2.7810	3.4948	1.7661	3.1446	3.8113		1.7662	3.7844	2.5784	3.7844	4.3446
H10	2.1882	2.4994	1.0927	3.4948	2.7810	1.7661	3.8113	3.1446	1.7662		4.3446	3.7844	2.5784	3.7844
H11	2.1882	2.4994	3.4948	1.0927	2.7810	3.8113	1.7661	3.1446	3.7844	4.3446		1.7662	3.7844	2.5784
H12	2.1882	2.4994	2.7810	1.0927	3.4948	3.1446	1.7661	3.8113	2.5784	3.7844	1.7662		4.3446	3.7844
H13	2.1882	2.4994	2.7810	3.4948	1.0927	3.1446	3.8113	1.7661	3.7844	2.5784	3.7844	4.3446		1.7662
H14	2.1882	2.4994	3.4948	2.7810	1.0927	3.8113	3.1446	1.7661	4.3446	3.7844	2.5784	3.7844	1.7662

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H6	110.827	C1	C3	H9	111.243
C1	C3	H10	111.243	C1	C4	H7	110.827
C1	C4	H11	111.243	C1	C4	H12	111.243
C1	C5	H8	110.827	C1	C5	H13	111.243
C1	C5	H14	111.243	H2	C1	C3	108.131
H2	C1	C4	108.131	H2	C1	C5	108.131
C3	C1	C4	110.778	C3	C1	C5	110.778
C4	C1	C5	110.778	H6	C3	H9	107.766
H6	C3	H10	107.766	H7	C4	H11	107.766
H7	C4	H12	107.766	H8	C5	H13	107.766
H8	C5	H14	107.766	H9	C3	H10	107.836
H11	C4	H12	107.836	H13	C5	H14	107.836

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

using model chemistry: HF/CEP-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	0.125
2	H	0.072
3	C	-0.398
4	C	-0.398
5	C	-0.398
6	H	0.092
7	H	0.092
8	H	0.092
9	H	0.121
10	H	0.121
11	H	0.121
12	H	0.121
13	H	0.121
14	H	0.121

<r²>	86.614
(<r²>)^1/2	9.307

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

using model chemistry: HF/CEP-31G*

States and conformations

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