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	hartrees
Energy at 0K	-158.220708
Energy at 298.15K
HF Energy	-157.355698
Nuclear repulsion energy	131.213373

Atom	x (Å)	y (Å)	z (Å)
C1	-0.421	0.634	0.000
C2	0.421	-0.634	0.000
C3	0.421	1.901	0.000
C4	-0.421	-1.901	0.000
H5	-1.075	0.627	0.874
H6	-1.075	0.627	-0.874
H7	1.075	-0.627	0.874
H8	1.075	-0.627	-0.874
H9	-0.199	2.795	0.000
H10	1.063	1.938	0.880
H11	1.063	1.938	-0.880
H12	0.199	-2.795	0.000
H13	-1.063	-1.938	0.880
H14	-1.063	-1.938	-0.880

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.5219	1.5216	2.5344	1.0914	1.0914	2.1429	2.1429	2.1725	2.1630	2.1630	3.4843	2.7927	2.7927
C2	1.5219		2.5344	1.5216	2.1429	2.1429	1.0914	1.0914	3.4843	2.7927	2.7927	2.1725	2.1630	2.1630
C3	1.5216	2.5344		3.8937	2.1506	2.1506	2.7533	2.7533	1.0884	1.0897	1.0897	4.7008	4.2087	4.2087
C4	2.5344	1.5216	3.8937		2.7533	2.7533	2.1506	2.1506	4.7008	4.2087	4.2087	1.0884	1.0897	1.0897
H5	1.0914	2.1429	2.1506	2.7533		1.7477	2.4892	3.0415	2.4960	2.5083	3.0604	3.7546	2.5649	3.1070
H6	1.0914	2.1429	2.1506	2.7533	1.7477		3.0415	2.4892	2.4960	3.0604	2.5083	3.7546	3.1070	2.5649
H7	2.1429	1.0914	2.7533	2.1506	2.4892	3.0415		1.7477	3.7546	2.5649	3.1070	2.4960	2.5083	3.0604
H8	2.1429	1.0914	2.7533	2.1506	3.0415	2.4892	1.7477		3.7546	3.1070	2.5649	2.4960	3.0604	2.5083
H9	2.1725	3.4843	1.0884	4.7008	2.4960	2.4960	3.7546	3.7546		1.7614	1.7614	5.6039	4.8907	4.8907
H10	2.1630	2.7927	1.0897	4.2087	2.5083	3.0604	2.5649	3.1070	1.7614		1.7592	4.8907	4.4210	4.7581
H11	2.1630	2.7927	1.0897	4.2087	3.0604	2.5083	3.1070	2.5649	1.7614	1.7592		4.8907	4.7581	4.4210
H12	3.4843	2.1725	4.7008	1.0884	3.7546	3.7546	2.4960	2.4960	5.6039	4.8907	4.8907		1.7614	1.7614
H13	2.7927	2.1630	4.2087	1.0897	2.5649	3.1070	2.5083	3.0604	4.8907	4.4210	4.7581	1.7614		1.7592
H14	2.7927	2.1630	4.2087	1.0897	3.1070	2.5649	3.0604	2.5083	4.8907	4.7581	4.4210	1.7614	1.7592

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	112.766	C1	C2	H7	109.059
C1	C2	H8	109.059	C1	C3	H9	111.614
C1	C3	H11	110.774	C1	C3	H12	30.916
C2	C1	C3	112.766	C2	C1	H5	109.059
C2	C1	H6	109.059	C2	C4	H10	17.288
C2	C4	H13	110.774	C2	C4	H14	110.774
C3	C1	H5	109.683	C3	C1	H6	109.683
C4	C2	H7	109.683	C4	C2	H8	109.683
H5	C1	H6	106.384	H7	C2	H8	106.384
H9	C3	H11	107.940	H9	C3	H12	142.529
H10	C4	H13	94.030	H10	C4	H14	114.059
H11	C3	H12	93.548	H13	C4	H14	107.645

All results from a given calculation for CH₃CH₂CH₂CH₃ (Butane)

using model chemistry: CCSD(T)=FULL/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(T)=FULL/cc-pVTZ

States and conformations

All results from a given calculation for CH₃CH₂CH₂CH₃ (Butane)