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	hartrees
Energy at 0K	-158.459509
Energy at 298.15K
HF Energy	-158.459509
Nuclear repulsion energy	133.870473

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.372
H2	0.000	0.000	1.479
C3	0.000	1.461	-0.095
C4	1.265	-0.731	-0.095
C5	-1.265	-0.731	-0.095
H6	0.000	1.522	-1.198
H7	1.318	-0.761	-1.198
H8	-1.318	-0.761	-1.198
H9	0.891	2.001	0.267
H10	-0.891	2.001	0.267
H11	1.287	-1.772	0.267
H12	2.178	-0.229	0.267
H13	-2.178	-0.229	0.267
H14	-1.287	-1.772	0.267

	C1	H2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.1072	1.5342	1.5342	1.5342	2.1867	2.1867	2.1867	2.1925	2.1925	2.1925	2.1925	2.1925	2.1925
H2	1.1072		2.1482	2.1482	2.1482	3.0798	3.0798	3.0798	2.5030	2.5030	2.5030	2.5030	2.5030	2.5030
C3	1.5342	2.1482		2.5309	2.5309	1.1046	2.8090	2.8090	1.1027	1.1027	3.4987	2.7806	2.7806	3.4987
C4	1.5342	2.1482	2.5309		2.5309	2.8090	1.1046	2.8090	2.7806	3.4987	1.1027	1.1027	3.4987	2.7806
C5	1.5342	2.1482	2.5309	2.5309		2.8090	2.8090	1.1046	3.4987	2.7806	2.7806	3.4987	1.1027	1.1027
H6	2.1867	3.0798	1.1046	2.8090	2.8090		2.6356	2.6356	1.7808	1.7808	3.8278	3.1554	3.1554	3.8278
H7	2.1867	3.0798	2.8090	1.1046	2.8090	2.6356		2.6356	3.1554	3.8278	1.7808	1.7808	3.8278	3.1554
H8	2.1867	3.0798	2.8090	2.8090	1.1046	2.6356	2.6356		3.8278	3.1554	3.1554	3.8278	1.7808	1.7808
H9	2.1925	2.5030	1.1027	2.7806	3.4987	1.7808	3.1554	3.8278		1.7816	3.7932	2.5745	3.7932	4.3560
H10	2.1925	2.5030	1.1027	3.4987	2.7806	1.7808	3.8278	3.1554	1.7816		4.3560	3.7932	2.5745	3.7932
H11	2.1925	2.5030	3.4987	1.1027	2.7806	3.8278	1.7808	3.1554	3.7932	4.3560		1.7816	3.7932	2.5745
H12	2.1925	2.5030	2.7806	1.1027	3.4987	3.1554	1.7808	3.8278	2.5745	3.7932	1.7816		4.3560	3.7932
H13	2.1925	2.5030	2.7806	3.4987	1.1027	3.1554	3.8278	1.7808	3.7932	2.5745	3.7932	4.3560		1.7816
H14	2.1925	2.5030	3.4987	2.7806	1.1027	3.8278	3.1554	1.7808	4.3560	3.7932	2.5745	3.7932	1.7816

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H6	110.875	C1	C3	H9	111.450
C1	C3	H10	111.450	C1	C4	H7	110.875
C1	C4	H11	111.450	C1	C4	H12	111.450
C1	C5	H8	110.875	C1	C5	H13	111.450
C1	C5	H14	111.450	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	107.557
H6	C3	H10	107.557	H7	C4	H11	107.557
H7	C4	H12	107.557	H8	C5	H13	107.557
H8	C5	H14	107.557	H9	C3	H10	107.762
H11	C4	H12	107.762	H13	C5	H14	107.762

Number	Element	Mulliken
1	C	-0.144
2	H	-0.009
3	C	0.020
4	C	0.020
5	C	0.020
6	H	0.012
7	H	0.012
8	H	0.012
9	H	0.010
10	H	0.010
11	H	0.010
12	H	0.010
13	H	0.010
14	H	0.010

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

using model chemistry: B3LYP/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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<r²>	99.965
(<r²>)^1/2	9.998

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

using model chemistry: B3LYP/cc-pVDZ

States and conformations

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