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	hartrees
Energy at 0K	-157.235486
Energy at 298.15K	-157.246482
HF Energy	-157.235486
Nuclear repulsion energy	134.667692

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3252	2937	141.31
2	A₁	3182	2873	11.09
3	A₁	3163	2856	21.46
4	A₁	1671	1508	18.04
5	A₁	1592	1438	4.32
6	A₁	1346	1215	0.54
7	A₁	848	766	0.58
8	A₁	477	430	0.26
9	A₂	3244	2929	0.00
10	A₂	1642	1482	0.00
11	A₂	1067	964	0.00
12	A₂	225	203	0.00
13	E	3251	2935	80.16
13	E	3251	2935	80.16
14	E	3238	2924	5.26
14	E	3238	2924	5.26
15	E	3173	2865	44.88
15	E	3173	2865	44.88
16	E	1662	1501	5.24
16	E	1662	1501	5.24
17	E	1648	1488	0.51
17	E	1648	1488	0.51
18	E	1566	1414	8.13
18	E	1566	1414	8.13
19	E	1506	1360	4.37
19	E	1506	1360	4.37
20	E	1314	1186	3.88
20	E	1314	1186	3.88
21	E	1061	958	0.16
21	E	1061	958	0.16
22	E	1023	924	1.23
22	E	1023	924	1.23
23	E	399	360	0.00
23	E	399	360	0.00
24	E	274	247	0.01
24	E	274	247	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.375
H2	0.000	0.000	1.463
C3	0.000	1.460	-0.097
C4	1.264	-0.730	-0.097
C5	-1.264	-0.730	-0.097
H6	0.000	1.514	-1.182
H7	1.311	-0.757	-1.182
H8	-1.311	-0.757	-1.182
H9	0.877	1.988	0.262
H10	-0.877	1.988	0.262
H11	1.283	-1.754	0.262
H12	2.161	-0.235	0.262
H13	-2.161	-0.235	0.262
H14	-1.283	-1.754	0.262

	C1	H2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.0881	1.5343	1.5343	1.5343	2.1710	2.1710	2.1710	2.1761	2.1761	2.1761	2.1761	2.1761	2.1761
H2	1.0881		2.1364	2.1364	2.1364	3.0471	3.0471	3.0471	2.4830	2.4830	2.4830	2.4830	2.4830	2.4830
C3	1.5343	2.1364		2.5288	2.5288	1.0862	2.7944	2.7944	1.0850	1.0850	3.4791	2.7691	2.7691	3.4791
C4	1.5343	2.1364	2.5288		2.5288	2.7944	1.0862	2.7944	2.7691	3.4791	1.0850	1.0850	3.4791	2.7691
C5	1.5343	2.1364	2.5288	2.5288		2.7944	2.7944	1.0862	3.4791	2.7691	2.7691	3.4791	1.0850	1.0850
H6	2.1710	3.0471	1.0862	2.7944	2.7944		2.6215	2.6215	1.7547	1.7547	3.7956	3.1318	3.1318	3.7956
H7	2.1710	3.0471	2.7944	1.0862	2.7944	2.6215		2.6215	3.1318	3.7956	1.7547	1.7547	3.7956	3.1318
H8	2.1710	3.0471	2.7944	2.7944	1.0862	2.6215	2.6215		3.7956	3.1318	3.1318	3.7956	1.7547	1.7547
H9	2.1761	2.4830	1.0850	2.7691	3.4791	1.7547	3.1318	3.7956		1.7542	3.7641	2.5668	3.7641	4.3210
H10	2.1761	2.4830	1.0850	3.4791	2.7691	1.7547	3.7956	3.1318	1.7542		4.3210	3.7641	2.5668	3.7641
H11	2.1761	2.4830	3.4791	1.0850	2.7691	3.7956	1.7547	3.1318	3.7641	4.3210		1.7542	3.7641	2.5668
H12	2.1761	2.4830	2.7691	1.0850	3.4791	3.1318	1.7547	3.7956	2.5668	3.7641	1.7542		4.3210	3.7641
H13	2.1761	2.4830	2.7691	3.4791	1.0850	3.1318	3.7956	1.7547	3.7641	2.5668	3.7641	4.3210		1.7542
H14	2.1761	2.4830	3.4791	2.7691	1.0850	3.7956	3.1318	1.7547	4.3210	3.7641	2.5668	3.7641	1.7542

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H6	110.727	C1	C3	H9	111.209
C1	C3	H10	111.209	C1	C4	H7	110.727
C1	C4	H11	111.209	C1	C4	H12	111.209
C1	C5	H8	110.727	C1	C5	H13	111.209
C1	C5	H14	111.209	H2	C1	C3	107.901
H2	C1	C4	107.901	H2	C1	C5	107.901
C3	C1	C4	110.994	C3	C1	C5	110.994
C4	C1	C5	110.994	H6	C3	H9	107.834
H6	C3	H10	107.834	H7	C4	H11	107.834
H7	C4	H12	107.834	H8	C5	H13	107.834
H8	C5	H14	107.834	H9	C3	H10	107.878
H11	C4	H12	107.878	H13	C5	H14	107.878

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

using model chemistry: HF/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	-0.180
2	H	0.154
3	C	-0.435
4	C	-0.435
5	C	-0.435
6	H	0.146
7	H	0.146
8	H	0.146
9	H	0.149
10	H	0.149
11	H	0.149
12	H	0.149
13	H	0.149
14	H	0.149

	x	y	z	Total
	0.000	0.000	0.088	0.088
CHELPG	0.000	0.001	0.063	0.063
AIM
ESP

<r²>	99.376
(<r²>)^1/2	9.969

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

using model chemistry: HF/6-31G

States and conformations

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