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Geometry for CH3CH2CH2CH3 (Butane) 1Ag Anti

1910171554
InChI=1S/C4H10/c1-3-4-2/h3-4H2,1-2H3 INChIKey=IJDNQMDRQITEOD-UHFFFAOYSA-N

B1B95/3-21G


Point group is C2h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.4297 0.6358 0.0000   0.5625 -0.5220 0.0000
C2 0.4297 -0.6358 0.0000   -0.5625 0.5220 0.0000
C3 0.4297 1.9067 0.0000   1.9500 0.1328 0.0000
C4 -0.4297 -1.9067 0.0000   -1.9500 -0.1328 0.0000
H5 -1.0806 0.6272 0.8817   0.4544 -1.1638 0.8817
H6 -1.0806 0.6272 -0.8817   0.4544 -1.1638 -0.8817
H7 1.0806 -0.6272 0.8817   -0.4544 1.1638 0.8817
H8 1.0806 -0.6272 -0.8817   -0.4544 1.1638 -0.8817
H9 -0.1902 2.8069 0.0000   2.7447 -0.6176 0.0000
H10 1.0718 1.9326 0.8853   2.0739 0.7633 0.8853
H11 1.0718 1.9326 -0.8853   2.0739 0.7633 -0.8853
H12 0.1902 -2.8069 0.0000   -2.7447 0.6176 0.0000
H13 -1.0718 -1.9326 0.8853   -2.0739 -0.7633 0.8853
H14 -1.0718 -1.9326 -0.8853   -2.0739 -0.7633 -0.8853
Atom - Atom Distances (Å)
  C1 C2 C3 C4 H5 H6 H7 H8 H9 H10 H11 H12 H13 H14
C1 1.5348 1.5342 2.5425 1.0960 1.0960 2.1572 2.1572 2.1843 2.1726 2.1726 3.4981 2.7916 2.7916
C2 1.5348 2.5425 1.5342 2.1572 2.1572 1.0960 1.0960 3.4981 2.7916 2.7916 2.1843 2.1726 2.1726
C3 1.5342 2.5425 3.9090 2.1669 2.1669 2.7607 2.7607 1.0930 1.0940 1.0940 4.7197 4.2164 4.2164
C4 2.5425 1.5342 3.9090 2.7607 2.7607 2.1669 2.1669 4.7197 4.2164 4.2164 1.0930 1.0940 1.0940
H5 1.0960 2.1572 2.1669 2.7607 1.7634 2.4988 3.0584 2.5143 2.5173 3.0756 3.7663 2.5598 3.1105
H6 1.0960 2.1572 2.1669 2.7607 1.7634 3.0584 2.4988 2.5143 3.0756 2.5173 3.7663 3.1105 2.5598
H7 2.1572 1.0960 2.7607 2.1669 2.4988 3.0584 1.7634 3.7663 2.5598 3.1105 2.5143 2.5173 3.0756
H8 2.1572 1.0960 2.7607 2.1669 3.0584 2.4988 1.7634 3.7663 3.1105 2.5598 2.5143 3.0756 2.5173
H9 2.1843 3.4981 1.0930 4.7197 2.5143 2.5143 3.7663 3.7663 1.7723 1.7723 5.6267 4.9014 4.9014
H10 2.1726 2.7916 1.0940 4.2164 2.5173 3.0756 2.5598 3.1105 1.7723 1.7707 4.9014 4.4198 4.7613
H11 2.1726 2.7916 1.0940 4.2164 3.0756 2.5173 3.1105 2.5598 1.7723 1.7707 4.9014 4.7613 4.4198
H12 3.4981 2.1843 4.7197 1.0930 3.7663 3.7663 2.5143 2.5143 5.6267 4.9014 4.9014 1.7723 1.7723
H13 2.7916 2.1726 4.2164 1.0940 2.5598 3.1105 2.5173 3.0756 4.9014 4.4198 4.7613 1.7723 1.7707
H14 2.7916 2.1726 4.2164 1.0940 3.1105 2.5598 3.0756 2.5173 4.9014 4.7613 4.4198 1.7723 1.7707
Maximum atom distance is 5.6267Å between atoms H9 and H12.
picture of Butane
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 C4 111.879 C2 C1 C3 111.879
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H7 109.027 C1 C2 H8 109.027
C1 C3 H9 111.381 C1 C3 H11 110.391
C1 C3 H12 31.159 C2 C1 H5 109.027
C2 C1 H6 109.027 C2 C4 H10 17.492
C2 C4 H13 110.391 C2 C4 H14 110.391
C3 C1 H5 109.828 C3 C1 H6 109.828
C4 C2 H7 109.828 C4 C2 H8 109.828
H5 C1 H6 107.129 H7 C2 H8 107.129
H9 C3 H11 108.262 H9 C3 H12 142.541
H10 C4 H13 93.478 H10 C4 H14 113.611
H11 C3 H12 93.064 H13 C4 H14 108.051

For information on specific bond angles or dihedrals see the geometry comparison page in section Comparisons > Geometry > Bonds, angles.