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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/aug-cc-pVTZ


Point group is C2h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.4207 0.6308 0.0000   0.6870 -0.3208 0.0000
C2 0.4207 -0.6308 0.0000   -0.6870 0.3208 0.0000
C3 0.4207 1.8931 0.0000   1.8081 0.7012 0.0000
C4 -0.4207 -1.8931 0.0000   -1.8081 -0.7012 0.0000
H5 -1.0737 0.6228 0.8741   0.7776 -0.9676 0.8741
H6 -1.0737 0.6228 -0.8741   0.7776 -0.9676 -0.8741
H7 1.0737 -0.6228 0.8741   -0.7776 0.9676 0.8741
H8 1.0737 -0.6228 -0.8741   -0.7776 0.9676 -0.8741
H9 -0.1973 2.7880 0.0000   2.7858 0.2252 0.0000
H10 1.0618 1.9279 0.8790   1.7458 1.3403 0.8790
H11 1.0618 1.9279 -0.8790   1.7458 1.3403 -0.8790
H12 0.1973 -2.7880 0.0000   -2.7858 -0.2252 0.0000
H13 -1.0618 -1.9279 0.8790   -1.7458 -1.3403 0.8790
H14 -1.0618 -1.9279 -0.8790   -1.7458 -1.3403 -0.8790
Atom - Atom Distances (Å)
  C1 C2 C3 C4 H5 H6 H7 H8 H9 H10 H11 H12 H13 H14
C1 1.5164 1.5170 2.5239 1.0912 1.0912 2.1375 2.1375 2.1687 2.1570 2.1570 3.4742 2.7804 2.7804
C2 1.5164 2.5239 1.5170 2.1375 2.1375 1.0912 1.0912 3.4742 2.7804 2.7804 2.1687 2.1570 2.1570
C3 1.5170 2.5239 3.8786 2.1473 2.1473 2.7424 2.7424 1.0875 1.0885 1.0885 4.6864 4.1917 4.1917
C4 2.5239 1.5170 3.8786 2.7424 2.7424 2.1473 2.1473 4.6864 4.1917 4.1917 1.0875 1.0885 1.0885
H5 1.0912 2.1375 2.1473 2.7424 1.7483 2.4826 3.0364 2.4940 2.5028 3.0557 3.7434 2.5508 3.0951
H6 1.0912 2.1375 2.1473 2.7424 1.7483 3.0364 2.4826 2.4940 3.0557 2.5028 3.7434 3.0951 2.5508
H7 2.1375 1.0912 2.7424 2.1473 2.4826 3.0364 1.7483 3.7434 2.5508 3.0951 2.4940 2.5028 3.0557
H8 2.1375 1.0912 2.7424 2.1473 3.0364 2.4826 1.7483 3.7434 3.0951 2.5508 2.4940 3.0557 2.5028
H9 2.1687 3.4742 1.0875 4.6864 2.4940 2.4940 3.7434 3.7434 1.7600 1.7600 5.5899 4.8744 4.8744
H10 2.1570 2.7804 1.0885 4.1917 2.5028 3.0557 2.5508 3.0951 1.7600 1.7580 4.8744 4.4019 4.7400
H11 2.1570 2.7804 1.0885 4.1917 3.0557 2.5028 3.0951 2.5508 1.7600 1.7580 4.8744 4.7400 4.4019
H12 3.4742 2.1687 4.6864 1.0875 3.7434 3.7434 2.4940 2.4940 5.5899 4.8744 4.8744 1.7600 1.7600
H13 2.7804 2.1570 4.1917 1.0885 2.5508 3.0951 2.5028 3.0557 4.8744 4.4019 4.7400 1.7600 1.7580
H14 2.7804 2.1570 4.1917 1.0885 3.0951 2.5508 3.0557 2.5028 4.8744 4.7400 4.4019 1.7600 1.7580
Maximum atom distance is 5.5899Å 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 112.617 C2 C1 C3 112.617
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 111.689 C1 C3 H11 110.685
C1 C3 H12 30.951 C2 C1 H5 109.027
C2 C1 H6 109.027 C2 C4 H10 17.318
C2 C4 H13 110.685 C2 C4 H14 110.685
C3 C1 H5 109.755 C3 C1 H6 109.755
C4 C2 H7 109.755 C4 C2 H8 109.755
H5 C1 H6 106.469 H7 C2 H8 106.469
H9 C3 H11 107.963 H9 C3 H12 142.640
H10 C4 H13 93.904 H10 C4 H14 114.001
H11 C3 H12 93.439 H13 C4 H14 107.707

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