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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

MP2/3-21G


Point group is C2h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.4321 0.6427 0.0000   0.5708 -0.5235 0.0000
C2 0.4321 -0.6427 0.0000   -0.5708 0.5235 0.0000
C3 0.4321 1.9295 0.0000   1.9725 0.1382 0.0000
C4 -0.4321 -1.9295 0.0000   -1.9725 -0.1382 0.0000
H5 -1.0826 0.6347 0.8843   0.4654 -1.1655 0.8843
H6 -1.0826 0.6347 -0.8843   0.4654 -1.1655 -0.8843
H7 1.0826 -0.6347 0.8843   -0.4654 1.1655 0.8843
H8 1.0826 -0.6347 -0.8843   -0.4654 1.1655 -0.8843
H9 -0.1962 2.8270 0.0000   2.7657 -0.6174 0.0000
H10 1.0734 1.9557 0.8882   2.0944 0.7684 0.8882
H11 1.0734 1.9557 -0.8882   2.0944 0.7684 -0.8882
H12 0.1962 -2.8270 0.0000   -2.7657 0.6174 0.0000
H13 -1.0734 -1.9557 0.8882   -2.0944 -0.7684 0.8882
H14 -1.0734 -1.9557 -0.8882   -2.0944 -0.7684 -0.8882
Atom - Atom Distances (Å)
  C1 C2 C3 C4 H5 H6 H7 H8 H9 H10 H11 H12 H13 H14
C1 1.5490 1.5500 2.5722 1.0978 1.0978 2.1698 2.1698 2.1970 2.1862 2.1862 3.5261 2.8199 2.8199
C2 1.5490 2.5722 1.5500 2.1698 2.1698 1.0978 1.0978 3.5261 2.8199 2.8199 2.1970 2.1862 2.1862
C3 1.5500 2.5722 3.9546 2.1801 2.1801 2.7893 2.7893 1.0955 1.0958 1.0958 4.7623 4.2603 4.2603
C4 2.5722 1.5500 3.9546 2.7893 2.7893 2.1801 2.1801 4.7623 4.2603 4.2603 1.0955 1.0958 1.0958
H5 1.0978 2.1698 2.1801 2.7893 1.7686 2.5099 3.0704 2.5246 2.5286 3.0879 3.7948 2.5904 3.1388
H6 1.0978 2.1698 2.1801 2.7893 1.7686 3.0704 2.5099 2.5246 3.0879 2.5286 3.7948 3.1388 2.5904
H7 2.1698 1.0978 2.7893 2.1801 2.5099 3.0704 1.7686 3.7948 2.5904 3.1388 2.5246 2.5286 3.0879
H8 2.1698 1.0978 2.7893 2.1801 3.0704 2.5099 1.7686 3.7948 3.1388 2.5904 2.5246 3.0879 2.5286
H9 2.1970 3.5261 1.0955 4.7623 2.5246 2.5246 3.7948 3.7948 1.7776 1.7776 5.6676 4.9429 4.9429
H10 2.1862 2.8199 1.0958 4.2603 2.5286 3.0879 2.5904 3.1388 1.7776 1.7764 4.9429 4.4619 4.8025
H11 2.1862 2.8199 1.0958 4.2603 3.0879 2.5286 3.1388 2.5904 1.7776 1.7764 4.9429 4.8025 4.4619
H12 3.5261 2.1970 4.7623 1.0955 3.7948 3.7948 2.5246 2.5246 5.6676 4.9429 4.9429 1.7776 1.7776
H13 2.8199 2.1862 4.2603 1.0958 2.5904 3.1388 2.5286 3.0879 4.9429 4.4619 4.8025 1.7776 1.7764
H14 2.8199 2.1862 4.2603 1.0958 3.1388 2.5904 3.0879 2.5286 4.9429 4.8025 4.4619 1.7776 1.7764
Maximum atom distance is 5.6676Å 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 112.202 C2 C1 C3 112.202
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H7 108.937 C1 C2 H8 108.937
C1 C3 H9 111.121 C1 C3 H11 110.252
C1 C3 H12 31.046 C2 C1 H5 108.937
C2 C1 H6 108.937 C2 C4 H10 17.430
C2 C4 H13 110.252 C2 C4 H14 110.252
C3 C1 H5 109.660 C3 C1 H6 109.660
C4 C2 H7 109.660 C4 C2 H8 109.660
H5 C1 H6 107.316 H7 C2 H8 107.316
H9 C3 H11 108.424 H9 C3 H12 142.167
H10 C4 H13 93.420 H10 C4 H14 113.428
H11 C3 H12 93.031 H13 C4 H14 108.289

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