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	hartrees
Energy at 0K	-158.334054
Energy at 298.15K	-158.344573
HF Energy	-158.334054
Nuclear repulsion energy	132.905750

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3008	3013	102.51
2	A₁	2944	2949	14.38
3	A₁	2912	2916	20.10
4	A₁	1444	1446	11.92
5	A₁	1373	1376	1.12
6	A₁	1163	1164	0.26
7	A₁	776	777	0.60
8	A₁	425	425	0.26
9	A₂	3007	3012	0.00
10	A₂	1412	1414	0.00
11	A₂	920	921	0.00
12	A₂	205	205	0.00
13	E	3012	3017	61.84
13	E	3012	3017	61.83
14	E	2999	3004	5.35
14	E	2999	3004	5.35
15	E	2936	2941	37.36
15	E	2936	2941	37.37
16	E	1440	1442	1.88
16	E	1440	1442	1.88
17	E	1418	1420	0.24
17	E	1418	1420	0.24
18	E	1344	1346	2.05
18	E	1344	1346	2.05
19	E	1305	1308	6.83
19	E	1305	1308	6.83
20	E	1150	1152	2.71
20	E	1150	1152	2.71
21	E	941	943	0.00
21	E	941	943	0.00
22	E	892	894	0.74
22	E	892	894	0.74
23	E	351	352	0.01
23	E	351	352	0.01
24	E	253	254	0.01
24	E	253	254	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.374
H2	0.000	0.000	1.489
C3	0.000	1.472	-0.096
C4	1.275	-0.736	-0.096
C5	-1.275	-0.736	-0.096
H6	0.000	1.535	-1.206
H7	1.329	-0.767	-1.206
H8	-1.329	-0.767	-1.206
H9	0.896	2.016	0.269
H10	-0.896	2.016	0.269
H11	1.297	-1.784	0.269
H12	2.194	-0.232	0.269
H13	-2.194	-0.232	0.269
H14	-1.297	-1.784	0.269

	C1	H2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.1145	1.5457	1.5457	1.5457	2.2030	2.2030	2.2030	2.2084	2.2084	2.2084	2.2084	2.2084	2.2084
H2	1.1145		2.1634	2.1634	2.1634	3.1014	3.1014	3.1014	2.5207	2.5207	2.5207	2.5207	2.5207	2.5207
C3	1.5457	2.1634		2.5502	2.5502	1.1118	2.8310	2.8310	1.1099	1.1099	3.5243	2.8016	2.8016	3.5243
C4	1.5457	2.1634	2.5502		2.5502	2.8310	1.1118	2.8310	2.8016	3.5243	1.1099	1.1099	3.5243	2.8016
C5	1.5457	2.1634	2.5502	2.5502		2.8310	2.8310	1.1118	3.5243	2.8016	2.8016	3.5243	1.1099	1.1099
H6	2.2030	3.1014	1.1118	2.8310	2.8310		2.6582	2.6582	1.7919	1.7919	3.8566	3.1793	3.1793	3.8566
H7	2.2030	3.1014	2.8310	1.1118	2.8310	2.6582		2.6582	3.1793	3.8566	1.7919	1.7919	3.8566	3.1793
H8	2.2030	3.1014	2.8310	2.8310	1.1118	2.6582	2.6582		3.8566	3.1793	3.1793	3.8566	1.7919	1.7919
H9	2.2084	2.5207	1.1099	2.8016	3.5243	1.7919	3.1793	3.8566		1.7927	3.8207	2.5947	3.8207	4.3874
H10	2.2084	2.5207	1.1099	3.5243	2.8016	1.7919	3.8566	3.1793	1.7927		4.3874	3.8207	2.5947	3.8207
H11	2.2084	2.5207	3.5243	1.1099	2.8016	3.8566	1.7919	3.1793	3.8207	4.3874		1.7927	3.8207	2.5947
H12	2.2084	2.5207	2.8016	1.1099	3.5243	3.1793	1.7919	3.8566	2.5947	3.8207	1.7927		4.3874	3.8207
H13	2.2084	2.5207	2.8016	3.5243	1.1099	3.1793	3.8566	1.7919	3.8207	2.5947	3.8207	4.3874		1.7927
H14	2.2084	2.5207	3.5243	2.8016	1.1099	3.8566	3.1793	1.7919	4.3874	3.8207	2.5947	3.8207	1.7927

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H6	110.937	C1	C3	H9	111.471
C1	C3	H10	111.471	C1	C4	H7	110.937
C1	C4	H11	111.471	C1	C4	H12	111.471
C1	C5	H8	110.937	C1	C5	H13	111.471
C1	C5	H14	111.471	H2	C1	C3	107.722
H2	C1	C4	107.722	H2	C1	C5	107.722
C3	C1	C4	111.162	C3	C1	C5	111.162
C4	C1	C5	111.162	H6	C3	H9	107.523
H6	C3	H10	107.523	H7	C4	H11	107.523
H7	C4	H12	107.523	H8	C5	H13	107.523
H8	C5	H14	107.523	H9	C3	H10	107.721
H11	C4	H12	107.721	H13	C5	H14	107.721

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

using model chemistry: BLYP/cc-pVDZ

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	-0.098
2	H	-0.026
3	C	0.049
4	C	0.049
5	C	0.049
6	H	-0.000
7	H	-0.000
8	H	-0.000
9	H	-0.004
10	H	-0.004
11	H	-0.004
12	H	-0.004
13	H	-0.004
14	H	-0.004

<r²>	101.324
(<r²>)^1/2	10.066

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

using model chemistry: BLYP/cc-pVDZ

States and conformations

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