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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=FULL/6-31+G**


Point group is C2h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.4210 0.6353 0.0000   0.5651 -0.5113 0.0000
C2 0.4210 -0.6353 0.0000   -0.5651 0.5113 0.0000
C3 0.4210 1.9055 0.0000   1.9471 0.1312 0.0000
C4 -0.4210 -1.9055 0.0000   -1.9471 -0.1312 0.0000
H5 -1.0751 0.6287 0.8755   0.4607 -1.1571 0.8755
H6 -1.0751 0.6287 -0.8755   0.4607 -1.1571 -0.8755
H7 1.0751 -0.6287 0.8755   -0.4607 1.1571 0.8755
H8 1.0751 -0.6287 -0.8755   -0.4607 1.1571 -0.8755
H9 -0.2026 2.7985 0.0000   2.7367 -0.6191 0.0000
H10 1.0620 1.9440 0.8806   2.0810 0.7592 0.8806
H11 1.0620 1.9440 -0.8806   2.0810 0.7592 -0.8806
H12 0.2026 -2.7985 0.0000   -2.7367 0.6191 0.0000
H13 -1.0620 -1.9440 0.8806   -2.0810 -0.7592 0.8806
H14 -1.0620 -1.9440 -0.8806   -2.0810 -0.7592 -0.8806
Atom - Atom Distances (Å)
  C1 C2 C3 C4 H5 H6 H7 H8 H9 H10 H11 H12 H13 H14
C1 1.5242 1.5240 2.5408 1.0929 1.0929 2.1453 2.1453 2.1743 2.1651 2.1651 3.4900 2.7998 2.7998
C2 1.5242 2.5408 1.5240 2.1453 2.1453 1.0929 1.0929 3.4900 2.7998 2.7998 2.1743 2.1651 2.1651
C3 1.5240 2.5408 3.9030 2.1530 2.1530 2.7598 2.7598 1.0892 1.0899 1.0899 4.7091 4.2183 4.2183
C4 2.5408 1.5240 3.9030 2.7598 2.7598 2.1530 2.1530 4.7091 4.2183 4.2183 1.0892 1.0899 1.0899
H5 1.0929 2.1453 2.1530 2.7598 1.7510 2.4909 3.0448 2.4972 2.5095 3.0630 3.7610 2.5727 3.1150
H6 1.0929 2.1453 2.1530 2.7598 1.7510 3.0448 2.4909 2.4972 3.0630 2.5095 3.7610 3.1150 2.5727
H7 2.1453 1.0929 2.7598 2.1530 2.4909 3.0448 1.7510 3.7610 2.5727 3.1150 2.4972 2.5095 3.0630
H8 2.1453 1.0929 2.7598 2.1530 3.0448 2.4909 1.7510 3.7610 3.1150 2.5727 2.4972 3.0630 2.5095
H9 2.1743 3.4900 1.0892 4.7091 2.4972 2.4972 3.7610 3.7610 1.7621 1.7621 5.6117 4.8996 4.8996
H10 2.1651 2.7998 1.0899 4.2183 2.5095 3.0630 2.5727 3.1150 1.7621 1.7613 4.8996 4.4304 4.7677
H11 2.1651 2.7998 1.0899 4.2183 3.0630 2.5095 3.1150 2.5727 1.7621 1.7613 4.8996 4.7677 4.4304
H12 3.4900 2.1743 4.7091 1.0892 3.7610 3.7610 2.4972 2.4972 5.6117 4.8996 4.8996 1.7621 1.7621
H13 2.7998 2.1651 4.2183 1.0899 2.5727 3.1150 2.5095 3.0630 4.8996 4.4304 4.7677 1.7621 1.7613
H14 2.7998 2.1651 4.2183 1.0899 3.1150 2.5727 3.0630 2.5095 4.8996 4.7677 4.4304 1.7621 1.7613
Maximum atom distance is 5.6117Å 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 112.926 C2 C1 C3 112.926
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H7 109.003 C1 C2 H8 109.003
C1 C3 H9 111.532 C1 C3 H11 110.757
C1 C3 H12 30.882 C2 C1 H5 109.003
C2 C1 H6 109.003 C2 C4 H10 17.275
C2 C4 H13 110.757 C2 C4 H14 110.757
C3 C1 H5 109.616 C3 C1 H6 109.616
C4 C2 H7 109.616 C4 C2 H8 109.616
H5 C1 H6 106.468 H7 C2 H8 106.468
H9 C3 H11 107.925 H9 C3 H12 142.413
H10 C4 H13 94.033 H10 C4 H14 114.060
H11 C3 H12 93.587 H13 C4 H14 107.800

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