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	hartrees
Energy at 0K	-158.113056
Energy at 298.15K
HF Energy	-157.351498
Nuclear repulsion energy	130.756343

Atom	x (Å)	y (Å)	z (Å)
C1	-0.423	0.636	0.000
C2	0.423	-0.636	0.000
C3	0.423	1.907	0.000
C4	-0.423	-1.907	0.000
H5	-1.080	0.630	0.877
H6	-1.080	0.630	-0.877
H7	1.080	-0.630	0.877
H8	1.080	-0.630	-0.877
H9	-0.199	2.804	0.000
H10	1.067	1.947	0.882
H11	1.067	1.947	-0.882
H12	0.199	-2.804	0.000
H13	-1.067	-1.947	0.882
H14	-1.067	-1.947	-0.882

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.5276	1.5272	2.5429	1.0951	1.0951	2.1518	2.1518	2.1793	2.1718	2.1718	3.4953	2.8039	2.8039
C2	1.5276		2.5429	1.5272	2.1518	2.1518	1.0951	1.0951	3.4953	2.8039	2.8039	2.1793	2.1718	2.1718
C3	1.5272	2.5429		3.9069	2.1580	2.1580	2.7637	2.7637	1.0915	1.0925	1.0925	4.7159	4.2249	4.2249
C4	2.5429	1.5272	3.9069		2.7637	2.7637	2.1580	2.1580	4.7159	4.2249	4.2249	1.0915	1.0925	1.0925
H5	1.0951	2.1518	2.1580	2.7637		1.7531	2.5005	3.0538	2.5032	2.5180	3.0713	3.7678	2.5772	3.1200
H6	1.0951	2.1518	2.1580	2.7637	1.7531		3.0538	2.5005	2.5032	3.0713	2.5180	3.7678	3.1200	2.5772
H7	2.1518	1.0951	2.7637	2.1580	2.5005	3.0538		1.7531	3.7678	2.5772	3.1200	2.5032	2.5180	3.0713
H8	2.1518	1.0951	2.7637	2.1580	3.0538	2.5005	1.7531		3.7678	3.1200	2.5772	2.5032	3.0713	2.5180
H9	2.1793	3.4953	1.0915	4.7159	2.5032	2.5032	3.7678	3.7678		1.7649	1.7649	5.6213	4.9088	4.9088
H10	2.1718	2.8039	1.0925	4.2249	2.5180	3.0713	2.5772	3.1200	1.7649		1.7638	4.9088	4.4398	4.7774
H11	2.1718	2.8039	1.0925	4.2249	3.0713	2.5180	3.1200	2.5772	1.7649	1.7638		4.9088	4.7774	4.4398
H12	3.4953	2.1793	4.7159	1.0915	3.7678	3.7678	2.5032	2.5032	5.6213	4.9088	4.9088		1.7649	1.7649
H13	2.8039	2.1718	4.2249	1.0925	2.5772	3.1200	2.5180	3.0713	4.9088	4.4398	4.7774	1.7649		1.7638
H14	2.8039	2.1718	4.2249	1.0925	3.1200	2.5772	3.0713	2.5180	4.9088	4.7774	4.4398	1.7649	1.7638

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	112.695	C1	C2	H7	109.148
C1	C2	H8	109.148	C1	C3	H9	111.569
C1	C3	H11	110.902	C1	C3	H12	30.936
C2	C1	C3	112.695	C2	C1	H5	109.148
C2	C1	H6	109.148	C2	C4	H10	17.307
C2	C4	H13	110.902	C2	C4	H14	110.902
C3	C1	H5	109.655	C3	C1	H6	109.655
C4	C2	H7	109.655	C4	C2	H8	109.655
H5	C1	H6	106.337	H7	C2	H8	106.337
H9	C3	H11	107.827	H9	C3	H12	142.505
H10	C4	H13	94.155	H10	C4	H14	114.170
H11	C3	H12	93.686	H13	C4	H14	107.650

All results from a given calculation for CH₃CH₂CH₂CH₃ (Butane)

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

States and conformations

All results from a given calculation for CH₃CH₂CH₂CH₃ (Butane)