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State	Conformation	minimum conformation	conformer description	state description
1	1	yes	Anti	¹A_g
1	2	no	Gauche	¹A

	hartrees
Energy at 0K	-158.244531
Energy at 298.15K
HF Energy	-157.356327
Nuclear repulsion energy	131.112575

Atom	x (Å)	y (Å)	z (Å)
C1	-0.422	0.633	0.000
C2	0.422	-0.633	0.000
C3	0.422	1.900	0.000
C4	-0.422	-1.900	0.000
H5	-1.077	0.626	0.877
H6	-1.077	0.626	-0.877
H7	1.077	-0.626	0.877
H8	1.077	-0.626	-0.877
H9	-0.201	2.796	0.000
H10	1.064	1.937	0.882
H11	1.064	1.937	-0.882
H12	0.201	-2.796	0.000
H13	-1.064	-1.937	0.882
H14	-1.064	-1.937	-0.882

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.5216	1.5219	2.5338	1.0945	1.0945	2.1450	2.1450	2.1743	2.1647	2.1647	3.4858	2.7927	2.7927
C2	1.5216		2.5338	1.5219	2.1450	2.1450	1.0945	1.0945	3.4858	2.7927	2.7927	2.1743	2.1647	2.1647
C3	1.5219	2.5338		3.8932	2.1534	2.1534	2.7536	2.7536	1.0908	1.0918	1.0918	4.7020	4.2088	4.2088
C4	2.5338	1.5219	3.8932		2.7536	2.7536	2.1534	2.1534	4.7020	4.2088	4.2088	1.0908	1.0918	1.0918
H5	1.0945	2.1450	2.1534	2.7536		1.7531	2.4918	3.0467	2.4991	2.5108	3.0652	3.7571	2.5637	3.1087
H6	1.0945	2.1450	2.1534	2.7536	1.7531		3.0467	2.4918	2.4991	3.0652	2.5108	3.7571	3.1087	2.5637
H7	2.1450	1.0945	2.7536	2.1534	2.4918	3.0467		1.7531	3.7571	2.5637	3.1087	2.4991	2.5108	3.0652
H8	2.1450	1.0945	2.7536	2.1534	3.0467	2.4918	1.7531		3.7571	3.1087	2.5637	2.4991	3.0652	2.5108
H9	2.1743	3.4858	1.0908	4.7020	2.4991	2.4991	3.7571	3.7571		1.7652	1.7652	5.6072	4.8920	4.8920
H10	2.1647	2.7927	1.0918	4.2088	2.5108	3.0652	2.5637	3.1087	1.7652		1.7635	4.8920	4.4209	4.7597
H11	2.1647	2.7927	1.0918	4.2088	3.0652	2.5108	3.1087	2.5637	1.7652	1.7635		4.8920	4.7597	4.4209
H12	3.4858	2.1743	4.7020	1.0908	3.7571	3.7571	2.4991	2.4991	5.6072	4.8920	4.8920		1.7652	1.7652
H13	2.7927	2.1647	4.2088	1.0918	2.5637	3.1087	2.5108	3.0652	4.8920	4.4209	4.7597	1.7652		1.7635
H14	2.7927	2.1647	4.2088	1.0918	3.1087	2.5637	3.0652	2.5108	4.8920	4.7597	4.4209	1.7652	1.7635

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	112.711	C1	C2	H7	109.057
C1	C2	H8	109.057	C1	C3	H9	111.585
C1	C3	H11	110.752	C1	C3	H12	30.947
C2	C1	C3	112.711	C2	C1	H5	109.057
C2	C1	H6	109.057	C2	C4	H10	17.307
C2	C4	H13	110.752	C2	C4	H14	110.752
C3	C1	H5	109.696	C3	C1	H6	109.696
C4	C2	H7	109.696	C4	C2	H8	109.696
H5	C1	H6	106.423	H7	C2	H8	106.423
H9	C3	H11	107.941	H9	C3	H12	142.533
H10	C4	H13	93.986	H10	C4	H14	114.073
H11	C3	H12	93.522	H13	C4	H14	107.720

All results from a given calculation for CH₃CH₂CH₂CH₃ (Butane)

using model chemistry: MP4=FULL/aug-cc-pVTZ

States and conformations

Conformer 1 (Anti)

Conformer 2 (Gauche)

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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	hartrees
Energy at 0K	-158.243594
Energy at 298.15K
Nuclear repulsion energy

All results from a given calculation for CH3CH2CH2CH3 (Butane)

using model chemistry: MP4=FULL/aug-cc-pVTZ

States and conformations

Conformer 1 (Anti)

Conformer 2 (Gauche)

All results from a given calculation for CH₃CH₂CH₂CH₃ (Butane)