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	hartrees
Energy at 0K	-158.235912
Energy at 298.15K
HF Energy	-157.359590
Nuclear repulsion energy	130.955581

Atom	x (Å)	y (Å)	z (Å)
C1	-0.423	0.635	0.000
C2	0.423	-0.635	0.000
C3	0.423	1.904	0.000
C4	-0.423	-1.904	0.000
H5	-1.078	0.628	0.876
H6	-1.078	0.628	-0.876
H7	1.078	-0.628	0.876
H8	1.078	-0.628	-0.876
H9	-0.197	2.800	0.000
H10	1.066	1.940	0.881
H11	1.066	1.940	-0.881
H12	0.197	-2.800	0.000
H13	-1.066	-1.940	0.881
H14	-1.066	-1.940	-0.881

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.5256	1.5256	2.5384	1.0934	1.0934	2.1481	2.1481	2.1771	2.1675	2.1675	3.4900	2.7963	2.7963
C2	1.5256		2.5384	1.5256	2.1481	2.1481	1.0934	1.0934	3.4900	2.7963	2.7963	2.1771	2.1675	2.1675
C3	1.5256	2.5384		3.9006	2.1561	2.1561	2.7577	2.7577	1.0898	1.0910	1.0910	4.7092	4.2155	4.2155
C4	2.5384	1.5256	3.9006		2.7577	2.7577	2.1561	2.1561	4.7092	4.2155	4.2155	1.0898	1.0910	1.0910
H5	1.0934	2.1481	2.1561	2.7577		1.7513	2.4951	3.0484	2.5021	2.5137	3.0666	3.7606	2.5682	3.1115
H6	1.0934	2.1481	2.1561	2.7577	1.7513		3.0484	2.4951	2.5021	3.0666	2.5137	3.7606	3.1115	2.5682
H7	2.1481	1.0934	2.7577	2.1561	2.4951	3.0484		1.7513	3.7606	2.5682	3.1115	2.5021	2.5137	3.0666
H8	2.1481	1.0934	2.7577	2.1561	3.0484	2.4951	1.7513		3.7606	3.1115	2.5682	2.5021	3.0666	2.5137
H9	2.1771	3.4900	1.0898	4.7092	2.5021	2.5021	3.7606	3.7606		1.7634	1.7634	5.6136	4.8990	4.8990
H10	2.1675	2.7963	1.0910	4.2155	2.5137	3.0666	2.5682	3.1115	1.7634		1.7619	4.8990	4.4275	4.7652
H11	2.1675	2.7963	1.0910	4.2155	3.0666	2.5137	3.1115	2.5682	1.7634	1.7619		4.8990	4.7652	4.4275
H12	3.4900	2.1771	4.7092	1.0898	3.7606	3.7606	2.5021	2.5021	5.6136	4.8990	4.8990		1.7634	1.7634
H13	2.7963	2.1675	4.2155	1.0910	2.5682	3.1115	2.5137	3.0666	4.8990	4.4275	4.7652	1.7634		1.7619
H14	2.7963	2.1675	4.2155	1.0910	3.1115	2.5682	3.0666	2.5137	4.8990	4.7652	4.4275	1.7634	1.7619

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	112.600	C1	C2	H7	109.097
C1	C2	H8	109.097	C1	C3	H9	111.608
C1	C3	H11	110.769	C1	C3	H12	30.947
C2	C1	C3	112.600	C2	C1	H5	109.097
C2	C1	H6	109.097	C2	C4	H10	17.323
C2	C4	H13	110.769	C2	C4	H14	110.769
C3	C1	H5	109.719	C3	C1	H6	109.719
C4	C2	H7	109.719	C4	C2	H8	109.719
H5	C1	H6	106.416	H7	C2	H8	106.416
H9	C3	H11	107.921	H9	C3	H12	142.555
H10	C4	H13	94.002	H10	C4	H14	114.034
H11	C3	H12	93.538	H13	C4	H14	107.702

All results from a given calculation for CH₃CH₂CH₂CH₃ (Butane)

using model chemistry: MP4=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: MP4=FULL/Def2TZVPP

States and conformations

All results from a given calculation for CH₃CH₂CH₂CH₃ (Butane)