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	hartrees
Energy at 0K	-158.140158
Energy at 298.15K
HF Energy	-157.351278
Nuclear repulsion energy	130.604450

Atom	x (Å)	y (Å)	z (Å)
C1	-0.425	0.636	0.000
C2	0.425	-0.636	0.000
C3	0.425	1.908	0.000
C4	-0.425	-1.908	0.000
H5	-1.082	0.629	0.878
H6	-1.082	0.629	-0.878
H7	1.082	-0.629	0.878
H8	1.082	-0.629	-0.878
H9	-0.197	2.807	0.000
H10	1.069	1.946	0.883
H11	1.069	1.946	-0.883
H12	0.197	-2.807	0.000
H13	-1.069	-1.946	0.883
H14	-1.069	-1.946	-0.883

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.5297	1.5293	2.5443	1.0969	1.0969	2.1546	2.1546	2.1828	2.1740	2.1740	3.4989	2.8040	2.8040
C2	1.5297		2.5443	1.5293	2.1546	2.1546	1.0969	1.0969	3.4989	2.8040	2.8040	2.1828	2.1740	2.1740
C3	1.5293	2.5443		3.9096	2.1622	2.1622	2.7646	2.7646	1.0928	1.0941	1.0941	4.7207	4.2266	4.2266
C4	2.5443	1.5293	3.9096		2.7646	2.7646	2.1622	2.1622	4.7207	4.2266	4.2266	1.0928	1.0941	1.0941
H5	1.0969	2.1546	2.1622	2.7646		1.7564	2.5032	3.0579	2.5093	2.5218	3.0760	3.7705	2.5754	3.1201
H6	1.0969	2.1546	2.1622	2.7646	1.7564		3.0579	2.5032	2.5093	3.0760	2.5218	3.7705	3.1201	2.5754
H7	2.1546	1.0969	2.7646	2.1622	2.5032	3.0579		1.7564	3.7705	2.5754	3.1201	2.5093	2.5218	3.0760
H8	2.1546	1.0969	2.7646	2.1622	3.0579	2.5032	1.7564		3.7705	3.1201	2.5754	2.5093	3.0760	2.5218
H9	2.1828	3.4989	1.0928	4.7207	2.5093	2.5093	3.7705	3.7705		1.7677	1.7677	5.6280	4.9124	4.9124
H10	2.1740	2.8040	1.0941	4.2266	2.5218	3.0760	2.5754	3.1201	1.7677		1.7663	4.9124	4.4405	4.7789
H11	2.1740	2.8040	1.0941	4.2266	3.0760	2.5218	3.1201	2.5754	1.7677	1.7663		4.9124	4.7789	4.4405
H12	3.4989	2.1828	4.7207	1.0928	3.7705	3.7705	2.5093	2.5093	5.6280	4.9124	4.9124		1.7677	1.7677
H13	2.8040	2.1740	4.2266	1.0941	2.5754	3.1201	2.5218	3.0760	4.9124	4.4405	4.7789	1.7677		1.7663
H14	2.8040	2.1740	4.2266	1.0941	3.1201	2.5754	3.0760	2.5218	4.9124	4.7789	4.4405	1.7677	1.7663

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	112.560	C1	C2	H7	109.116
C1	C2	H8	109.116	C1	C3	H9	111.624
C1	C3	H11	110.844	C1	C3	H12	30.960
C2	C1	C3	112.560	C2	C1	H5	109.116
C2	C1	H6	109.116	C2	C4	H10	17.331
C2	C4	H13	110.844	C2	C4	H14	110.844
C3	C1	H5	109.739	C3	C1	H6	109.739
C4	C2	H7	109.739	C4	C2	H8	109.739
H5	C1	H6	106.376	H7	C2	H8	106.376
H9	C3	H11	107.860	H9	C3	H12	142.584
H10	C4	H13	94.072	H10	C4	H14	114.101
H11	C3	H12	93.603	H13	C4	H14	107.649

All results from a given calculation for CH₃CH₂CH₂CH₃ (Butane)

using model chemistry: CCSD(T)/6-311+G(3df,2p)

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)/6-311+G(3df,2p)

States and conformations

All results from a given calculation for CH₃CH₂CH₂CH₃ (Butane)