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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

M06-2X/6-31+G**


Point group is C2h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.4233 0.6360 0.0000   0.5650 -0.5143 0.0000
C2 0.4233 -0.6360 0.0000   -0.5650 0.5143 0.0000
C3 0.4233 1.9072 0.0000   1.9493 0.1312 0.0000
C4 -0.4233 -1.9072 0.0000   -1.9493 -0.1312 0.0000
H5 -1.0817 0.6291 0.8785   0.4590 -1.1641 0.8785
H6 -1.0817 0.6291 -0.8785   0.4590 -1.1641 -0.8785
H7 1.0817 -0.6291 0.8785   -0.4590 1.1641 0.8785
H8 1.0817 -0.6291 -0.8785   -0.4590 1.1641 -0.8785
H9 -0.1984 2.8069 0.0000   2.7450 -0.6190 0.0000
H10 1.0688 1.9448 0.8839   2.0836 0.7637 0.8839
H11 1.0688 1.9448 -0.8839   2.0836 0.7637 -0.8839
H12 0.1984 -2.8069 0.0000   -2.7450 0.6190 0.0000
H13 -1.0688 -1.9448 0.8839   -2.0836 -0.7637 0.8839
H14 -1.0688 -1.9448 -0.8839   -2.0836 -0.7637 -0.8839
Atom - Atom Distances (Å)
  C1 C2 C3 C4 H5 H6 H7 H8 H9 H10 H11 H12 H13 H14
C1 1.5281 1.5273 2.5433 1.0978 1.0978 2.1535 2.1535 2.1825 2.1727 2.1727 3.4986 2.8033 2.8033
C2 1.5281 2.5433 1.5273 2.1535 2.1535 1.0978 1.0978 3.4986 2.8033 2.8033 2.1825 2.1727 2.1727
C3 1.5273 2.5433 3.9073 2.1611 2.1611 2.7638 2.7638 1.0936 1.0951 1.0951 4.7195 4.2244 4.2244
C4 2.5433 1.5273 3.9073 2.7638 2.7638 2.1611 2.1611 4.7195 4.2244 4.2244 1.0936 1.0951 1.0951
H5 1.0978 2.1535 2.1611 2.7638 1.7569 2.5027 3.0578 2.5089 2.5210 3.0759 3.7705 2.5740 3.1195
H6 1.0978 2.1535 2.1611 2.7638 1.7569 3.0578 2.5027 2.5089 3.0759 2.5210 3.7705 3.1195 2.5740
H7 2.1535 1.0978 2.7638 2.1611 2.5027 3.0578 1.7569 3.7705 2.5740 3.1195 2.5089 2.5210 3.0759
H8 2.1535 1.0978 2.7638 2.1611 3.0578 2.5027 1.7569 3.7705 3.1195 2.5740 2.5089 3.0759 2.5210
H9 2.1825 3.4986 1.0936 4.7195 2.5089 2.5089 3.7705 3.7705 1.7693 1.7693 5.6278 4.9109 4.9109
H10 2.1727 2.8033 1.0951 4.2244 2.5210 3.0759 2.5740 3.1195 1.7693 1.7678 4.9109 4.4383 4.7774
H11 2.1727 2.8033 1.0951 4.2244 3.0759 2.5210 3.1195 2.5740 1.7693 1.7678 4.9109 4.7774 4.4383
H12 3.4986 2.1825 4.7195 1.0936 3.7705 3.7705 2.5089 2.5089 5.6278 4.9109 4.9109 1.7693 1.7693
H13 2.8033 2.1727 4.2244 1.0951 2.5740 3.1195 2.5210 3.0759 4.9109 4.4383 4.7774 1.7693 1.7678
H14 2.8033 2.1727 4.2244 1.0951 3.1195 2.5740 3.0759 2.5210 4.9109 4.7774 4.4383 1.7693 1.7678
Maximum atom distance is 5.6278Å 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 112.689 C2 C1 C3 112.689
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H7 109.090 C1 C2 H8 109.090
C1 C3 H9 111.686 C1 C3 H11 110.810
C1 C3 H12 30.933 C2 C1 H5 109.090
C2 C1 H6 109.090 C2 C4 H10 17.307
C2 C4 H13 110.810 C2 C4 H14 110.810
C3 C1 H5 109.734 C3 C1 H6 109.734
C4 C2 H7 109.734 C4 C2 H8 109.734
H5 C1 H6 106.299 H7 C2 H8 106.299
H9 C3 H11 107.873 H9 C3 H12 142.619
H10 C4 H13 94.047 H10 C4 H14 114.099
H11 C3 H12 93.573 H13 C4 H14 107.627

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