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	hartrees
Energy at 0K	-158.216574
Energy at 298.15K
HF Energy	-157.356874
Nuclear repulsion energy	135.337834

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	-0.000	0.378
H2	0.000	-0.000	1.471
C3	-0.000	1.444	-0.096
C4	1.251	-0.722	-0.096
C5	-1.251	-0.722	-0.096
H6	-0.000	1.485	-1.187
H7	1.286	-0.742	-1.187
H8	-1.286	-0.743	-1.187
H9	0.883	1.975	0.259
H10	-0.883	1.975	0.259
H11	1.269	-1.752	0.259
H12	2.152	-0.222	0.259
H13	-2.152	-0.223	0.259
H14	-1.268	-1.752	0.259

	C1	H2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.0929	1.5199	1.5199	1.5199	2.1574	2.1573	2.1573	2.1663	2.1663	2.1663	2.1663	2.1663	2.1663
H2	1.0929		2.1309	2.1309	2.1309	3.0445	3.0444	3.0444	2.4791	2.4791	2.4791	2.4791	2.4791	2.4791
C3	1.5199	2.1309		2.5012	2.5012	1.0914	2.7614	2.7614	1.0897	1.0897	3.4569	2.7448	2.7448	3.4569
C4	1.5199	2.1309	2.5012		2.5013	2.7614	1.0914	2.7615	2.7448	3.4569	1.0897	1.0897	3.4570	2.7448
C5	1.5199	2.1309	2.5012	2.5013		2.7614	2.7615	1.0914	3.4569	2.7448	2.7448	3.4570	1.0897	1.0897
H6	2.1574	3.0445	1.0914	2.7614	2.7614		2.5724	2.5724	1.7638	1.7638	3.7657	3.1045	3.1045	3.7657
H7	2.1573	3.0444	2.7614	1.0914	2.7615	2.5724		2.5725	3.1045	3.7657	1.7638	1.7638	3.7657	3.1046
H8	2.1573	3.0444	2.7614	2.7615	1.0914	2.5724	2.5725		3.7657	3.1045	3.1046	3.7657	1.7638	1.7638
H9	2.1663	2.4791	1.0897	2.7448	3.4569	1.7638	3.1045	3.7657		1.7658	3.7464	2.5373	3.7464	4.3030
H10	2.1663	2.4791	1.0897	3.4569	2.7448	1.7638	3.7657	3.1045	1.7658		4.3030	3.7464	2.5373	3.7464
H11	2.1663	2.4791	3.4569	1.0897	2.7448	3.7657	1.7638	3.1046	3.7464	4.3030		1.7657	3.7465	2.5374
H12	2.1663	2.4791	2.7448	1.0897	3.4570	3.1045	1.7638	3.7657	2.5373	3.7464	1.7657		4.3031	3.7465
H13	2.1663	2.4791	2.7448	3.4570	1.0897	3.1045	3.7657	1.7638	3.7464	2.5373	3.7465	4.3031		1.7657
H14	2.1663	2.4791	3.4569	2.7448	1.0897	3.7657	3.1046	1.7638	4.3030	3.7464	2.5374	3.7465	1.7657

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H6	110.334	C1	C3	H9	111.146
C1	C3	H10	111.146	C1	C4	H7	110.334
C1	C4	H11	111.147	C1	C4	H12	111.147
C1	C5	H8	110.334	C1	C5	H13	111.147
C1	C5	H14	111.147	H2	C1	C3	108.175
H2	C1	C4	108.174	H2	C1	C5	108.174
C3	C1	C4	110.735	C3	C1	C5	110.735
C4	C1	C5	110.739	H6	C3	H9	107.931
H6	C3	H10	107.931	H7	C4	H11	107.931
H7	C4	H12	107.931	H8	C5	H13	107.931
H8	C5	H14	107.931	H9	C3	H10	108.227
H11	C4	H12	108.226	H13	C5	H14	108.226

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

using model chemistry: CCSD=FULL/aug-cc-pVTZ

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

using model chemistry: CCSD=FULL/aug-cc-pVTZ

States and conformations

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