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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/3-21G*


Point group is C2h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.4320 0.6426 0.0000   0.5696 -0.5245 0.0000
C2 0.4320 -0.6426 0.0000   -0.5696 0.5245 0.0000
C3 0.4320 1.9290 0.0000   1.9722 0.1344 0.0000
C4 -0.4320 -1.9290 0.0000   -1.9722 -0.1344 0.0000
H5 -1.0825 0.6345 0.8842   0.4629 -1.1662 0.8842
H6 -1.0825 0.6345 -0.8842   0.4629 -1.1662 -0.8842
H7 1.0825 -0.6345 0.8842   -0.4629 1.1662 0.8842
H8 1.0825 -0.6345 -0.8842   -0.4629 1.1662 -0.8842
H9 -0.1960 2.8265 0.0000   2.7641 -0.6226 0.0000
H10 1.0733 1.9552 0.8880   2.0954 0.7643 0.8880
H11 1.0733 1.9552 -0.8880   2.0954 0.7643 -0.8880
H12 0.1960 -2.8265 0.0000   -2.7641 0.6226 0.0000
H13 -1.0733 -1.9552 0.8880   -2.0954 -0.7643 0.8880
H14 -1.0733 -1.9552 -0.8880   -2.0954 -0.7643 -0.8880
Atom - Atom Distances (Å)
  C1 C2 C3 C4 H5 H6 H7 H8 H9 H10 H11 H12 H13 H14
C1 1.5486 1.5497 2.5716 1.0977 1.0977 2.1694 2.1694 2.1967 2.1858 2.1858 3.5255 2.8193 2.8193
C2 1.5486 2.5716 1.5497 2.1694 2.1694 1.0977 1.0977 3.5255 2.8193 2.8193 2.1967 2.1858 2.1858
C3 1.5497 2.5716 3.9537 2.1797 2.1797 2.7887 2.7887 1.0954 1.0957 1.0957 4.7614 4.2594 4.2594
C4 2.5716 1.5497 3.9537 2.7887 2.7887 2.1797 2.1797 4.7614 4.2594 4.2594 1.0954 1.0957 1.0957
H5 1.0977 2.1694 2.1797 2.7887 1.7683 2.5095 3.0700 2.5244 2.5282 3.0875 3.7941 2.5898 3.1381
H6 1.0977 2.1694 2.1797 2.7887 1.7683 3.0700 2.5095 2.5244 3.0875 2.5282 3.7941 3.1381 2.5898
H7 2.1694 1.0977 2.7887 2.1797 2.5095 3.0700 1.7683 3.7941 2.5898 3.1381 2.5244 2.5282 3.0875
H8 2.1694 1.0977 2.7887 2.1797 3.0700 2.5095 1.7683 3.7941 3.1381 2.5898 2.5244 3.0875 2.5282
H9 2.1967 3.5255 1.0954 4.7614 2.5244 2.5244 3.7941 3.7941 1.7773 1.7773 5.6666 4.9420 4.9420
H10 2.1858 2.8193 1.0957 4.2594 2.5282 3.0875 2.5898 3.1381 1.7773 1.7761 4.9420 4.4609 4.8015
H11 2.1858 2.8193 1.0957 4.2594 3.0875 2.5282 3.1381 2.5898 1.7773 1.7761 4.9420 4.8015 4.4609
H12 3.5255 2.1967 4.7614 1.0954 3.7941 3.7941 2.5244 2.5244 5.6666 4.9420 4.9420 1.7773 1.7773
H13 2.8193 2.1858 4.2594 1.0957 2.5898 3.1381 2.5282 3.0875 4.9420 4.4609 4.8015 1.7773 1.7761
H14 2.8193 2.1858 4.2594 1.0957 3.1381 2.5898 3.0875 2.5282 4.9420 4.8015 4.4609 1.7773 1.7761
Maximum atom distance is 5.6666Å 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 112.198 C2 C1 C3 112.198
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H7 108.939 C1 C2 H8 108.939
C1 C3 H9 111.130 C1 C3 H11 110.254
C1 C3 H12 31.046 C2 C1 H5 108.939
C2 C1 H6 108.939 C2 C4 H10 17.430
C2 C4 H13 110.254 C2 C4 H14 110.254
C3 C1 H5 109.663 C3 C1 H6 109.663
C4 C2 H7 109.663 C4 C2 H8 109.663
H5 C1 H6 107.313 H7 C2 H8 107.313
H9 C3 H11 108.420 H9 C3 H12 142.176
H10 C4 H13 93.422 H10 C4 H14 113.430
H11 C3 H12 93.032 H13 C4 H14 108.284

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