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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/STO-3G


Point group is C2h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.4300 0.6434 0.0000   0.7004 -0.3290 0.0000
C2 0.4300 -0.6434 0.0000   -0.7004 0.3290 0.0000
C3 0.4300 1.9243 0.0000   1.8385 0.7128 0.0000
C4 -0.4300 -1.9243 0.0000   -1.8385 -0.7128 0.0000
H5 -1.0839 0.6414 0.8848   0.7962 -0.9759 0.8848
H6 -1.0839 0.6414 -0.8848   0.7962 -0.9759 -0.8848
H7 1.0839 -0.6414 0.8848   -0.7962 0.9759 0.8848
H8 1.0839 -0.6414 -0.8848   -0.7962 0.9759 -0.8848
H9 -0.2052 2.8188 0.0000   2.8178 0.2183 0.0000
H10 1.0729 1.9598 0.8882   1.7775 1.3538 0.8882
H11 1.0729 1.9598 -0.8882   1.7775 1.3538 -0.8882
H12 0.2052 -2.8188 0.0000   -2.8178 -0.2183 0.0000
H13 -1.0729 -1.9598 0.8882   -1.7775 -1.3538 0.8882
H14 -1.0729 -1.9598 -0.8882   -1.7775 -1.3538 -0.8882
Atom - Atom Distances (Å)
  C1 C2 C3 C4 H5 H6 H7 H8 H9 H10 H11 H12 H13 H14
C1 1.5478 1.5429 2.5677 1.1002 1.1002 2.1738 2.1738 2.1870 2.1865 2.1865 3.5200 2.8247 2.8247
C2 1.5478 2.5677 1.5429 2.1738 2.1738 1.1002 1.1002 3.5200 2.8247 2.8247 2.1870 2.1865 2.1865
C3 1.5429 2.5677 3.9436 2.1727 2.1727 2.7917 2.7917 1.0971 1.0971 1.0971 4.7485 4.2585 4.2585
C4 2.5677 1.5429 3.9436 2.7917 2.7917 2.1727 2.1727 4.7485 4.2585 4.2585 1.0971 1.0971 1.0971
H5 1.1002 2.1738 2.1727 2.7917 1.7696 2.5189 3.0783 2.5092 2.5279 3.0877 3.7971 2.6012 3.1480
H6 1.1002 2.1738 2.1727 2.7917 1.7696 3.0783 2.5189 2.5092 3.0877 2.5279 3.7971 3.1480 2.6012
H7 2.1738 1.1002 2.7917 2.1727 2.5189 3.0783 1.7696 3.7971 2.6012 3.1480 2.5092 2.5279 3.0877
H8 2.1738 1.1002 2.7917 2.1727 3.0783 2.5189 1.7696 3.7971 3.1480 2.6012 2.5092 3.0877 2.5279
H9 2.1870 3.5200 1.0971 4.7485 2.5092 2.5092 3.7971 3.7971 1.7778 1.7778 5.6525 4.9373 4.9373
H10 2.1865 2.8247 1.0971 4.2585 2.5279 3.0877 2.6012 3.1480 1.7778 1.7764 4.9373 4.4686 4.8088
H11 2.1865 2.8247 1.0971 4.2585 3.0877 2.5279 3.1480 2.6012 1.7778 1.7764 4.9373 4.8088 4.4686
H12 3.5200 2.1870 4.7485 1.0971 3.7971 3.7971 2.5092 2.5092 5.6525 4.9373 4.9373 1.7778 1.7778
H13 2.8247 2.1865 4.2585 1.0971 2.6012 3.1480 2.5279 3.0877 4.9373 4.4686 4.8088 1.7778 1.7764
H14 2.8247 2.1865 4.2585 1.0971 3.1480 2.6012 3.0877 2.5279 4.9373 4.8088 4.4686 1.7778 1.7764
Maximum atom distance is 5.6525Å 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 112.365 C2 C1 C3 112.365
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H7 109.191 C1 C2 H8 109.191
C1 C3 H9 110.739 C1 C3 H11 110.704
C1 C3 H12 31.165 C2 C1 H5 109.191
C2 C1 H6 109.191 C2 C4 H10 17.449
C2 C4 H13 110.704 C2 C4 H14 110.704
C3 C1 H5 109.439 C3 C1 H6 109.439
C4 C2 H7 109.439 C4 C2 H8 109.439
H5 C1 H6 107.073 H7 C2 H8 107.073
H9 C3 H11 108.238 H9 C3 H12 141.904
H10 C4 H13 93.869 H10 C4 H14 113.904
H11 C3 H12 93.443 H13 C4 H14 108.121

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