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	hartrees
Energy at 0K	-158.236487
Energy at 298.15K
HF Energy	-157.359581
Nuclear repulsion energy	130.931473

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	1.941	0.881
H11	1.066	1.941	-0.881
H12	0.197	-2.800	0.000
H13	-1.066	-1.941	0.881
H14	-1.066	-1.941	-0.881

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.5259	1.5258	2.5390	1.0935	1.0935	2.1487	2.1487	2.1772	2.1679	2.1679	3.4906	2.7970	2.7970
C2	1.5259		2.5390	1.5258	2.1487	2.1487	1.0935	1.0935	3.4906	2.7970	2.7970	2.1772	2.1679	2.1679
C3	1.5258	2.5390		3.9014	2.1561	2.1561	2.7586	2.7586	1.0900	1.0911	1.0911	4.7098	4.2165	4.2165
C4	2.5390	1.5258	3.9014		2.7586	2.7586	2.1561	2.1561	4.7098	4.2165	4.2165	1.0900	1.0911	1.0911
H5	1.0935	2.1487	2.1561	2.7586		1.7514	2.4959	3.0491	2.5018	2.5138	3.0669	3.7615	2.5694	3.1126
H6	1.0935	2.1487	2.1561	2.7586	1.7514		3.0491	2.4959	2.5018	3.0669	2.5138	3.7615	3.1126	2.5694
H7	2.1487	1.0935	2.7586	2.1561	2.4959	3.0491		1.7514	3.7615	2.5694	3.1126	2.5018	2.5138	3.0669
H8	2.1487	1.0935	2.7586	2.1561	3.0491	2.4959	1.7514		3.7615	3.1126	2.5694	2.5018	3.0669	2.5138
H9	2.1772	3.4906	1.0900	4.7098	2.5018	2.5018	3.7615	3.7615		1.7636	1.7636	5.6142	4.8998	4.8998
H10	2.1679	2.7970	1.0911	4.2165	2.5138	3.0669	2.5694	3.1126	1.7636		1.7623	4.8998	4.4286	4.7664
H11	2.1679	2.7970	1.0911	4.2165	3.0669	2.5138	3.1126	2.5694	1.7636	1.7623		4.8998	4.7664	4.4286
H12	3.4906	2.1772	4.7098	1.0900	3.7615	3.7615	2.5018	2.5018	5.6142	4.8998	4.8998		1.7636	1.7636
H13	2.7970	2.1679	4.2165	1.0911	2.5694	3.1126	2.5138	3.0669	4.8998	4.4286	4.7664	1.7636		1.7623
H14	2.7970	2.1679	4.2165	1.0911	3.1126	2.5694	3.0669	2.5138	4.8998	4.7664	4.4286	1.7636	1.7623

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	112.602	C1	C2	H7	109.113
C1	C2	H8	109.113	C1	C3	H9	111.588
C1	C3	H11	110.776	C1	C3	H12	30.951
C2	C1	C3	112.602	C2	C1	H5	109.113
C2	C1	H6	109.113	C2	C4	H10	17.325
C2	C4	H13	110.776	C2	C4	H14	110.776
C3	C1	H5	109.700	C3	C1	H6	109.700
C4	C2	H7	109.700	C4	C2	H8	109.700
H5	C1	H6	106.419	H7	C2	H8	106.419
H9	C3	H11	107.918	H9	C3	H12	142.538
H10	C4	H13	94.008	H10	C4	H14	114.042
H11	C3	H12	93.547	H13	C4	H14	107.714

All results from a given calculation for CH₃CH₂CH₂CH₃ (Butane)

using model chemistry: QCISD(T)=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: QCISD(T)=FULL/Def2TZVPP

States and conformations

All results from a given calculation for CH₃CH₂CH₂CH₃ (Butane)