return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry

Geometry for CH3CH2CH2CH3 (Butane) 1Ag Anti

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

QCISD/3-21G


Point group is C2h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.4339 0.6448 0.0000   0.5714 -0.5268 0.0000
C2 0.4339 -0.6448 0.0000   -0.5714 0.5268 0.0000
C3 0.4339 1.9356 0.0000   1.9791 0.1349 0.0000
C4 -0.4339 -1.9356 0.0000   -1.9791 -0.1349 0.0000
H5 -1.0871 0.6370 0.8875   0.4645 -1.1713 0.8875
H6 -1.0871 0.6370 -0.8875   0.4645 -1.1713 -0.8875
H7 1.0871 -0.6370 0.8875   -0.4645 1.1713 0.8875
H8 1.0871 -0.6370 -0.8875   -0.4645 1.1713 -0.8875
H9 -0.1965 2.8368 0.0000   2.7740 -0.6251 0.0000
H10 1.0781 1.9618 0.8917   2.1028 0.7676 0.8917
H11 1.0781 1.9618 -0.8917   2.1028 0.7676 -0.8917
H12 0.1965 -2.8368 0.0000   -2.7740 0.6251 0.0000
H13 -1.0781 -1.9618 0.8917   -2.1028 -0.7676 0.8917
H14 -1.0781 -1.9618 -0.8917   -2.1028 -0.7676 -0.8917
Atom - Atom Distances (Å)
  C1 C2 C3 C4 H5 H6 H7 H8 H9 H10 H11 H12 H13 H14
C1 1.5544 1.5554 2.5804 1.1020 1.1020 2.1782 2.1782 2.2048 2.1945 2.1945 3.5382 2.8292 2.8292
C2 1.5544 2.5804 1.5554 2.1782 2.1782 1.1020 1.1020 3.5382 2.8292 2.8292 2.2048 2.1945 2.1945
C3 1.5554 2.5804 3.9673 2.1880 2.1880 2.7987 2.7987 1.0998 1.1003 1.1003 4.7783 4.2745 4.2745
C4 2.5804 1.5554 3.9673 2.7987 2.7987 2.1880 2.1880 4.7783 4.2745 4.2745 1.0998 1.1003 1.1003
H5 1.1020 2.1782 2.1880 2.7987 1.7751 2.5200 3.0824 2.5337 2.5384 3.0998 3.8082 2.5989 3.1495
H6 1.1020 2.1782 2.1880 2.7987 1.7751 3.0824 2.5200 2.5337 3.0998 2.5384 3.8082 3.1495 2.5989
H7 2.1782 1.1020 2.7987 2.1880 2.5200 3.0824 1.7751 3.8082 2.5989 3.1495 2.5337 2.5384 3.0998
H8 2.1782 1.1020 2.7987 2.1880 3.0824 2.5200 1.7751 3.8082 3.1495 2.5989 2.5337 3.0998 2.5384
H9 2.2048 3.5382 1.0998 4.7783 2.5337 2.5337 3.8082 3.8082 1.7847 1.7847 5.6871 4.9597 4.9597
H10 2.1945 2.8292 1.1003 4.2745 2.5384 3.0998 2.5989 3.1495 1.7847 1.7833 4.9597 4.4771 4.8192
H11 2.1945 2.8292 1.1003 4.2745 3.0998 2.5384 3.1495 2.5989 1.7847 1.7833 4.9597 4.8192 4.4771
H12 3.5382 2.2048 4.7783 1.0998 3.8082 3.8082 2.5337 2.5337 5.6871 4.9597 4.9597 1.7847 1.7847
H13 2.8292 2.1945 4.2745 1.1003 2.5989 3.1495 2.5384 3.0998 4.9597 4.4771 4.8192 1.7847 1.7833
H14 2.8292 2.1945 4.2745 1.1003 3.1495 2.5989 3.0998 2.5384 4.9597 4.8192 4.4771 1.7847 1.7833
Maximum atom distance is 5.6871Å 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 112.146 C2 C1 C3 112.146
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H7 108.970 C1 C2 H8 108.970
C1 C3 H9 111.110 C1 C3 H11 110.270
C1 C3 H12 31.067 C2 C1 H5 108.970
C2 C1 H6 108.970 C2 C4 H10 17.439
C2 C4 H13 110.270 C2 C4 H14 110.270
C3 C1 H5 109.668 C3 C1 H6 109.668
C4 C2 H7 109.668 C4 C2 H8 109.668
H5 C1 H6 107.295 H7 C2 H8 107.295
H9 C3 H11 108.425 H9 C3 H12 142.177
H10 C4 H13 93.428 H10 C4 H14 113.445
H11 C3 H12 93.032 H13 C4 H14 108.261

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