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	hartrees
Energy at 0K	-158.207188
Energy at 298.15K
HF Energy	-157.359733
Nuclear repulsion energy	131.107522

Atom	x (Å)	y (Å)	z (Å)
C1	-0.422	0.634	0.000
C2	0.422	-0.634	0.000
C3	0.422	1.903	0.000
C4	-0.422	-1.903	0.000
H5	-1.076	0.629	0.874
H6	-1.076	0.629	-0.874
H7	1.076	-0.629	0.874
H8	1.076	-0.629	-0.874
H9	-0.200	2.796	0.000
H10	1.063	1.942	0.880
H11	1.063	1.942	-0.880
H12	0.200	-2.796	0.000
H13	-1.063	-1.942	0.880
H14	-1.063	-1.942	-0.880

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.5236	1.5236	2.5372	1.0915	1.0915	2.1451	2.1451	2.1731	2.1654	2.1654	3.4862	2.7965	2.7965
C2	1.5236		2.5372	1.5236	2.1451	2.1451	1.0915	1.0915	3.4862	2.7965	2.7965	2.1731	2.1654	2.1654
C3	1.5236	2.5372		3.8982	2.1519	2.1519	2.7567	2.7567	1.0882	1.0894	1.0894	4.7041	4.2143	4.2143
C4	2.5372	1.5236	3.8982		2.7567	2.7567	2.1519	2.1519	4.7041	4.2143	4.2143	1.0882	1.0894	1.0894
H5	1.0915	2.1451	2.1519	2.7567		1.7479	2.4918	3.0437	2.4958	2.5100	3.0619	3.7575	2.5702	3.1114
H6	1.0915	2.1451	2.1519	2.7567	1.7479		3.0437	2.4918	2.4958	3.0619	2.5100	3.7575	3.1114	2.5702
H7	2.1451	1.0915	2.7567	2.1519	2.4918	3.0437		1.7479	3.7575	2.5702	3.1114	2.4958	2.5100	3.0619
H8	2.1451	1.0915	2.7567	2.1519	3.0437	2.4918	1.7479		3.7575	3.1114	2.5702	2.4958	3.0619	2.5100
H9	2.1731	3.4862	1.0882	4.7041	2.4958	2.4958	3.7575	3.7575		1.7606	1.7606	5.6063	4.8953	4.8953
H10	2.1654	2.7965	1.0894	4.2143	2.5100	3.0619	2.5702	3.1114	1.7606		1.7591	4.8953	4.4275	4.7642
H11	2.1654	2.7965	1.0894	4.2143	3.0619	2.5100	3.1114	2.5702	1.7606	1.7591		4.8953	4.7642	4.4275
H12	3.4862	2.1731	4.7041	1.0882	3.7575	3.7575	2.4958	2.4958	5.6063	4.8953	4.8953		1.7606	1.7606
H13	2.7965	2.1654	4.2143	1.0894	2.5702	3.1114	2.5100	3.0619	4.8953	4.4275	4.7642	1.7606		1.7591
H14	2.7965	2.1654	4.2143	1.0894	3.1114	2.5702	3.0619	2.5100	4.8953	4.7642	4.4275	1.7606	1.7591

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	112.739	C1	C2	H7	109.112
C1	C2	H8	109.112	C1	C3	H9	111.525
C1	C3	H11	110.839	C1	C3	H12	30.924
C2	C1	C3	112.739	C2	C1	H5	109.112
C2	C1	H6	109.112	C2	C4	H10	17.297
C2	C4	H13	110.839	C2	C4	H14	110.839
C3	C1	H5	109.642	C3	C1	H6	109.642
C4	C2	H7	109.642	C4	C2	H8	109.642
H5	C1	H6	106.393	H7	C2	H8	106.393
H9	C3	H11	107.897	H9	C3	H12	142.449
H10	C4	H13	94.098	H10	C4	H14	114.111
H11	C3	H12	93.629	H13	C4	H14	107.690

All results from a given calculation for CH₃CH₂CH₂CH₃ (Butane)

using model chemistry: CCSD=FULL/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: CCSD=FULL/Def2TZVPP

States and conformations

All results from a given calculation for CH₃CH₂CH₂CH₃ (Butane)