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	hartrees
Energy at 0K	-158.244559
Energy at 298.15K
HF Energy	-157.356330
Nuclear repulsion energy	131.101238

Atom	x (Å)	y (Å)	z (Å)
C1	-0.422	0.633	0.000
C2	0.422	-0.633	0.000
C3	0.422	1.901	0.000
C4	-0.422	-1.901	0.000
H5	-1.077	0.627	0.877
H6	-1.077	0.627	-0.877
H7	1.077	-0.627	0.877
H8	1.077	-0.627	-0.877
H9	-0.201	2.796	0.000
H10	1.064	1.938	0.882
H11	1.064	1.938	-0.882
H12	0.201	-2.796	0.000
H13	-1.064	-1.938	0.882
H14	-1.064	-1.938	-0.882

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.5218	1.5220	2.5341	1.0945	1.0945	2.1452	2.1452	2.1741	2.1650	2.1650	3.4859	2.7933	2.7933
C2	1.5218		2.5341	1.5220	2.1452	2.1452	1.0945	1.0945	3.4859	2.7933	2.7933	2.1741	2.1650	2.1650
C3	1.5220	2.5341		3.8936	2.1532	2.1532	2.7543	2.7543	1.0909	1.0919	1.0919	4.7022	4.2095	4.2095
C4	2.5341	1.5220	3.8936		2.7543	2.7543	2.1532	2.1532	4.7022	4.2095	4.2095	1.0909	1.0919	1.0919
H5	1.0945	2.1452	2.1532	2.7543		1.7531	2.4921	3.0470	2.4985	2.5108	3.0653	3.7577	2.5647	3.1096
H6	1.0945	2.1452	2.1532	2.7543	1.7531		3.0470	2.4921	2.4985	3.0653	2.5108	3.7577	3.1096	2.5647
H7	2.1452	1.0945	2.7543	2.1532	2.4921	3.0470		1.7531	3.7577	2.5647	3.1096	2.4985	2.5108	3.0653
H8	2.1452	1.0945	2.7543	2.1532	3.0470	2.4921	1.7531		3.7577	3.1096	2.5647	2.4985	3.0653	2.5108
H9	2.1741	3.4859	1.0909	4.7022	2.4985	2.4985	3.7577	3.7577		1.7653	1.7653	5.6072	4.8924	4.8924
H10	2.1650	2.7933	1.0919	4.2095	2.5108	3.0653	2.5647	3.1096	1.7653		1.7636	4.8924	4.4219	4.7606
H11	2.1650	2.7933	1.0919	4.2095	3.0653	2.5108	3.1096	2.5647	1.7653	1.7636		4.8924	4.7606	4.4219
H12	3.4859	2.1741	4.7022	1.0909	3.7577	3.7577	2.4985	2.4985	5.6072	4.8924	4.8924		1.7653	1.7653
H13	2.7933	2.1650	4.2095	1.0919	2.5647	3.1096	2.5108	3.0653	4.8924	4.4219	4.7606	1.7653		1.7636
H14	2.7933	2.1650	4.2095	1.0919	3.1096	2.5647	3.0653	2.5108	4.8924	4.7606	4.4219	1.7653	1.7636

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	112.722	C1	C2	H7	109.067
C1	C2	H8	109.067	C1	C3	H9	111.561
C1	C3	H11	110.764	C1	C3	H12	30.949
C2	C1	C3	112.722	C2	C1	H5	109.067
C2	C1	H6	109.067	C2	C4	H10	17.306
C2	C4	H13	110.764	C2	C4	H14	110.764
C3	C1	H5	109.678	C3	C1	H6	109.678
C4	C2	H7	109.678	C4	C2	H8	109.678
H5	C1	H6	106.430	H7	C2	H8	106.430
H9	C3	H11	107.943	H9	C3	H12	142.510
H10	C4	H13	94.000	H10	C4	H14	114.085
H11	C3	H12	93.535	H13	C4	H14	107.719

All results from a given calculation for CH₃CH₂CH₂CH₃ (Butane)

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

States and conformations

All results from a given calculation for CH₃CH₂CH₂CH₃ (Butane)