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	hartrees
Energy at 0K	-158.211922
Energy at 298.15K
HF Energy	-157.356558
Nuclear repulsion energy	131.347614

Atom	x (Å)	y (Å)	z (Å)
C1	-0.421	0.633	0.000
C2	0.421	-0.633	0.000
C3	0.421	1.899	0.000
C4	-0.421	-1.899	0.000
H5	-1.073	0.627	0.874
H6	-1.073	0.627	-0.874
H7	1.073	-0.627	0.874
H8	1.073	-0.627	-0.874
H9	-0.201	2.791	0.000
H10	1.062	1.936	0.879
H11	1.062	1.936	-0.879
H12	0.201	-2.791	0.000
H13	-1.062	-1.936	0.879
H14	-1.062	-1.936	-0.879

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.5199	1.5202	2.5317	1.0905	1.0905	2.1405	2.1405	2.1696	2.1608	2.1608	3.4800	2.7897	2.7897
C2	1.5199		2.5317	1.5202	2.1405	2.1405	1.0905	1.0905	3.4800	2.7897	2.7897	2.1696	2.1608	2.1608
C3	1.5202	2.5317		3.8899	2.1482	2.1482	2.7508	2.7508	1.0874	1.0885	1.0885	4.6952	4.2044	4.2044
C4	2.5317	1.5202	3.8899		2.7508	2.7508	2.1482	2.1482	4.6952	4.2044	4.2044	1.0874	1.0885	1.0885
H5	1.0905	2.1405	2.1482	2.7508		1.7473	2.4857	3.0384	2.4922	2.5048	3.0571	3.7506	2.5626	3.1046
H6	1.0905	2.1405	2.1482	2.7508	1.7473		3.0384	2.4857	2.4922	3.0571	2.5048	3.7506	3.1046	2.5626
H7	2.1405	1.0905	2.7508	2.1482	2.4857	3.0384		1.7473	3.7506	2.5626	3.1046	2.4922	2.5048	3.0571
H8	2.1405	1.0905	2.7508	2.1482	3.0384	2.4857	1.7473		3.7506	3.1046	2.5626	2.4922	3.0571	2.5048
H9	2.1696	3.4800	1.0874	4.6952	2.4922	2.4922	3.7506	3.7506		1.7600	1.7600	5.5968	4.8848	4.8848
H10	2.1608	2.7897	1.0885	4.2044	2.5048	3.0571	2.5626	3.1046	1.7600		1.7579	4.8848	4.4162	4.7532
H11	2.1608	2.7897	1.0885	4.2044	3.0571	2.5048	3.1046	2.5626	1.7600	1.7579		4.8848	4.7532	4.4162
H12	3.4800	2.1696	4.6952	1.0874	3.7506	3.7506	2.4922	2.4922	5.5968	4.8848	4.8848		1.7600	1.7600
H13	2.7897	2.1608	4.2044	1.0885	2.5626	3.1046	2.5048	3.0571	4.8848	4.4162	4.7532	1.7600		1.7579
H14	2.7897	2.1608	4.2044	1.0885	3.1046	2.5626	3.0571	2.5048	4.8848	4.7532	4.4162	1.7600	1.7579

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	112.769	C1	C2	H7	109.058
C1	C2	H8	109.058	C1	C3	H9	111.535
C1	C3	H11	110.758	C1	C3	H12	30.924
C2	C1	C3	112.769	C2	C1	H5	109.058
C2	C1	H6	109.058	C2	C4	H10	17.290
C2	C4	H13	110.758	C2	C4	H14	110.758
C3	C1	H5	109.640	C3	C1	H6	109.640
C4	C2	H7	109.640	C4	C2	H8	109.640
H5	C1	H6	106.477	H7	C2	H8	106.477
H9	C3	H11	107.970	H9	C3	H12	142.459
H10	C4	H13	94.013	H10	C4	H14	114.055
H11	C3	H12	93.538	H13	C4	H14	107.704

All results from a given calculation for CH₃CH₂CH₂CH₃ (Butane)

using model chemistry: MP3=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: MP3=FULL/aug-cc-pVTZ

States and conformations

All results from a given calculation for CH₃CH₂CH₂CH₃ (Butane)