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	hartrees
Energy at 0K	-158.214239
Energy at 298.15K
HF Energy	-157.356465
Nuclear repulsion energy	131.288570

Atom	x (Å)	y (Å)	z (Å)
C1	-0.420	0.633	0.000
C2	0.420	-0.633	0.000
C3	0.420	1.899	0.000
C4	-0.420	-1.899	0.000
H5	-1.074	0.627	0.875
H6	-1.074	0.627	-0.875
H7	1.074	-0.627	0.875
H8	1.074	-0.627	-0.875
H9	-0.202	2.792	0.000
H10	1.062	1.937	0.880
H11	1.062	1.937	-0.880
H12	0.202	-2.792	0.000
H13	-1.062	-1.937	0.880
H14	-1.062	-1.937	-0.880

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.5195	1.5199	2.5318	1.0923	1.0923	2.1415	2.1415	2.1706	2.1619	2.1619	3.4814	2.7910	2.7910
C2	1.5195		2.5318	1.5199	2.1415	2.1415	1.0923	1.0923	3.4814	2.7910	2.7910	2.1706	2.1619	2.1619
C3	1.5199	2.5318		3.8899	2.1490	2.1490	2.7517	2.7517	1.0891	1.0901	1.0901	4.6965	4.2056	4.2056
C4	2.5318	1.5199	3.8899		2.7517	2.7517	2.1490	2.1490	4.6965	4.2056	4.2056	1.0891	1.0901	1.0901
H5	1.0923	2.1415	2.1490	2.7517		1.7498	2.4875	3.0413	2.4932	2.5063	3.0597	3.7531	2.5636	3.1069
H6	1.0923	2.1415	2.1490	2.7517	1.7498		3.0413	2.4875	2.4932	3.0597	2.5063	3.7531	3.1069	2.5636
H7	2.1415	1.0923	2.7517	2.1490	2.4875	3.0413		1.7498	3.7531	2.5636	3.1069	2.4932	2.5063	3.0597
H8	2.1415	1.0923	2.7517	2.1490	3.0413	2.4875	1.7498		3.7531	3.1069	2.5636	2.4932	3.0597	2.5063
H9	2.1706	3.4814	1.0891	4.6965	2.4932	2.4932	3.7531	3.7531		1.7624	1.7624	5.5995	4.8868	4.8868
H10	2.1619	2.7910	1.0901	4.2056	2.5063	3.0597	2.5636	3.1069	1.7624		1.7606	4.8868	4.4180	4.7559
H11	2.1619	2.7910	1.0901	4.2056	3.0597	2.5063	3.1069	2.5636	1.7624	1.7606		4.8868	4.7559	4.4180
H12	3.4814	2.1706	4.6965	1.0891	3.7531	3.7531	2.4932	2.4932	5.5995	4.8868	4.8868		1.7624	1.7624
H13	2.7910	2.1619	4.2056	1.0901	2.5636	3.1069	2.5063	3.0597	4.8868	4.4180	4.7559	1.7624		1.7606
H14	2.7910	2.1619	4.2056	1.0901	3.1069	2.5636	3.0597	2.5063	4.8868	4.7559	4.4180	1.7624	1.7606

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	112.812	C1	C2	H7	109.064
C1	C2	H8	109.064	C1	C3	H9	111.537
C1	C3	H11	110.772	C1	C3	H12	30.926
C2	C1	C3	112.812	C2	C1	H5	109.064
C2	C1	H6	109.064	C2	C4	H10	17.285
C2	C4	H13	110.772	C2	C4	H14	110.772
C3	C1	H5	109.623	C3	C1	H6	109.623
C4	C2	H7	109.623	C4	C2	H8	109.623
H5	C1	H6	106.453	H7	C2	H8	106.453
H9	C3	H11	107.949	H9	C3	H12	142.462
H10	C4	H13	94.027	H10	C4	H14	114.097
H11	C3	H12	93.557	H13	C4	H14	107.713

All results from a given calculation for CH₃CH₂CH₂CH₃ (Butane)

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 CH3CH2CH2CH3 (Butane)

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

States and conformations

All results from a given calculation for CH₃CH₂CH₂CH₃ (Butane)