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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/cc-pVDZ


Point group is C2h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.4233 0.6378 0.0000   0.5671 -0.5142 0.0000
C2 0.4233 -0.6378 0.0000   -0.5671 0.5142 0.0000
C3 0.4233 1.9126 0.0000   1.9545 0.1315 0.0000
C4 -0.4233 -1.9126 0.0000   -1.9545 -0.1315 0.0000
H5 -1.0874 0.6313 0.8851   0.4610 -1.1698 0.8851
H6 -1.0874 0.6313 -0.8851   0.4610 -1.1698 -0.8851
H7 1.0874 -0.6313 0.8851   -0.4610 1.1698 0.8851
H8 1.0874 -0.6313 -0.8851   -0.4610 1.1698 -0.8851
H9 -0.2054 2.8184 0.0000   2.7556 -0.6260 0.0000
H10 1.0738 1.9524 0.8908   2.0915 0.7686 0.8908
H11 1.0738 1.9524 -0.8908   2.0915 0.7686 -0.8908
H12 0.2054 -2.8184 0.0000   -2.7556 0.6260 0.0000
H13 -1.0738 -1.9524 0.8908   -2.0915 -0.7686 0.8908
H14 -1.0738 -1.9524 -0.8908   -2.0915 -0.7686 -0.8908
Atom - Atom Distances (Å)
  C1 C2 C3 C4 H5 H6 H7 H8 H9 H10 H11 H12 H13 H14
C1 1.5310 1.5303 2.5504 1.1066 1.1066 2.1625 2.1625 2.1914 2.1824 2.1824 3.5129 2.8153 2.8153
C2 1.5310 2.5504 1.5303 2.1625 2.1625 1.1066 1.1066 3.5129 2.8153 2.8153 2.1914 2.1824 2.1824
C3 1.5303 2.5504 3.9178 2.1696 2.1696 2.7742 2.7742 1.1026 1.1037 1.1037 4.7360 4.2395 4.2395
C4 2.5504 1.5303 3.9178 2.7742 2.7742 2.1696 2.1696 4.7360 4.2395 4.2395 1.1026 1.1037 1.1037
H5 1.1066 2.1625 2.1696 2.7742 1.7702 2.5148 3.0753 2.5188 2.5330 3.0935 3.7888 2.5838 3.1353
H6 1.1066 2.1625 2.1696 2.7742 1.7702 3.0753 2.5148 2.5188 3.0935 2.5330 3.7888 3.1353 2.5838
H7 2.1625 1.1066 2.7742 2.1696 2.5148 3.0753 1.7702 3.7888 2.5838 3.1353 2.5188 2.5330 3.0935
H8 2.1625 1.1066 2.7742 2.1696 3.0753 2.5148 1.7702 3.7888 3.1353 2.5838 2.5188 3.0935 2.5330
H9 2.1914 3.5129 1.1026 4.7360 2.5188 2.5188 3.7888 3.7888 1.7831 1.7831 5.6517 4.9303 4.9303
H10 2.1824 2.8153 1.1037 4.2395 2.5330 3.0935 2.5838 3.1353 1.7831 1.7816 4.9303 4.4565 4.7994
H11 2.1824 2.8153 1.1037 4.2395 3.0935 2.5330 3.1353 2.5838 1.7831 1.7816 4.9303 4.7994 4.4565
H12 3.5129 2.1914 4.7360 1.1026 3.7888 3.7888 2.5188 2.5188 5.6517 4.9303 4.9303 1.7831 1.7831
H13 2.8153 2.1824 4.2395 1.1037 2.5838 3.1353 2.5330 3.0935 4.9303 4.4565 4.7994 1.7831 1.7816
H14 2.8153 2.1824 4.2395 1.1037 3.1353 2.5838 3.0935 2.5330 4.9303 4.7994 4.4565 1.7831 1.7816
Maximum atom distance is 5.6517Å 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 112.841 C2 C1 C3 112.841
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H7 109.085 C1 C2 H8 109.085
C1 C3 H9 111.646 C1 C3 H11 110.861
C1 C3 H12 30.952 C2 C1 H5 109.085
C2 C1 H6 109.085 C2 C4 H10 17.290
C2 C4 H13 110.861 C2 C4 H14 110.861
C3 C1 H5 109.689 C3 C1 H6 109.689
C4 C2 H7 109.689 C4 C2 H8 109.689
H5 C1 H6 106.233 H7 C2 H8 106.233
H9 C3 H11 107.843 H9 C3 H12 142.597
H10 C4 H13 94.096 H10 C4 H14 114.242
H11 C3 H12 93.621 H13 C4 H14 107.624

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