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	hartrees
Energy at 0K	-158.156466
Energy at 298.15K
HF Energy	-157.359360
Nuclear repulsion energy	130.707393

Atom	x (Å)	y (Å)	z (Å)
C1	-0.424	0.636	0.000
C2	0.424	-0.636	0.000
C3	0.424	1.907	0.000
C4	-0.424	-1.907	0.000
H5	-1.080	0.630	0.877
H6	-1.080	0.630	-0.877
H7	1.080	-0.630	0.877
H8	1.080	-0.630	-0.877
H9	-0.197	2.805	0.000
H10	1.068	1.944	0.883
H11	1.068	1.944	-0.883
H12	0.197	-2.805	0.000
H13	-1.068	-1.944	0.883
H14	-1.068	-1.944	-0.883

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.5286	1.5283	2.5429	1.0956	1.0956	2.1526	2.1526	2.1814	2.1718	2.1718	3.4967	2.8015	2.8015
C2	1.5286		2.5429	1.5283	2.1526	2.1526	1.0956	1.0956	3.4967	2.8015	2.8015	2.1814	2.1718	2.1718
C3	1.5283	2.5429		3.9073	2.1599	2.1599	2.7630	2.7630	1.0921	1.0932	1.0932	4.7178	4.2232	4.2232
C4	2.5429	1.5283	3.9073		2.7630	2.7630	2.1599	2.1599	4.7178	4.2232	4.2232	1.0921	1.0932	1.0932
H5	1.0956	2.1526	2.1599	2.7630		1.7548	2.5004	3.0548	2.5068	2.5185	3.0725	3.7681	2.5734	3.1177
H6	1.0956	2.1526	2.1599	2.7630	1.7548		3.0548	2.5004	2.5068	3.0725	2.5185	3.7681	3.1177	2.5734
H7	2.1526	1.0956	2.7630	2.1599	2.5004	3.0548		1.7548	3.7681	2.5734	3.1177	2.5068	2.5185	3.0725
H8	2.1526	1.0956	2.7630	2.1599	3.0548	2.5004	1.7548		3.7681	3.1177	2.5734	2.5068	3.0725	2.5185
H9	2.1814	3.4967	1.0921	4.7178	2.5068	2.5068	3.7681	3.7681		1.7668	1.7668	5.6244	4.9084	4.9084
H10	2.1718	2.8015	1.0932	4.2232	2.5185	3.0725	2.5734	3.1177	1.7668		1.7654	4.9084	4.4359	4.7743
H11	2.1718	2.8015	1.0932	4.2232	3.0725	2.5185	3.1177	2.5734	1.7668	1.7654		4.9084	4.7743	4.4359
H12	3.4967	2.1814	4.7178	1.0921	3.7681	3.7681	2.5068	2.5068	5.6244	4.9084	4.9084		1.7668	1.7668
H13	2.8015	2.1718	4.2232	1.0932	2.5734	3.1177	2.5185	3.0725	4.9084	4.4359	4.7743	1.7668		1.7654
H14	2.8015	2.1718	4.2232	1.0932	3.1177	2.5734	3.0725	2.5185	4.9084	4.7743	4.4359	1.7668	1.7654

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	112.577	C1	C2	H7	109.118
C1	C2	H8	109.118	C1	C3	H9	111.622
C1	C3	H11	110.789	C1	C3	H12	30.955
C2	C1	C3	112.577	C2	C1	H5	109.118
C2	C1	H6	109.118	C2	C4	H10	17.329
C2	C4	H13	110.789	C2	C4	H14	110.789
C3	C1	H5	109.704	C3	C1	H6	109.704
C4	C2	H7	109.704	C4	C2	H8	109.704
H5	C1	H6	106.429	H7	C2	H8	106.429
H9	C3	H11	107.901	H9	C3	H12	142.577
H10	C4	H13	94.017	H10	C4	H14	114.051
H11	C3	H12	93.552	H13	C4	H14	107.685

All results from a given calculation for CH₃CH₂CH₂CH₃ (Butane)

using model chemistry: QCISD(T)/Def2TZVPP

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: QCISD(T)/Def2TZVPP

States and conformations

All results from a given calculation for CH₃CH₂CH₂CH₃ (Butane)