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Geometry for C4H8O2 (Ethene, 1,1-dimethoxy-) 1A1 C2V

1910171554
InChI=1S/C4H8O2/c1-4(5-2)6-3/h1H2,2-3H3 INChIKey=FJTRNRFAIZEJJJ-UHFFFAOYSA-N

MP3=FULL/6-31+G**


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 1.3560   0.0000 1.3560 0.0000
C2 0.0000 0.0000 -0.0168   0.0000 -0.0168 0.0000
H3 0.0000 0.8950 1.8745   0.8950 1.8745 0.0000
H4 0.0000 -0.8950 1.8745   -0.8950 1.8745 0.0000
O5 0.0000 1.2286 -0.7896   1.2286 -0.7896 0.0000
O6 0.0000 -1.2286 -0.7896   -1.2286 -0.7896 0.0000
C7 0.0000 2.4986 -0.0332   2.4986 -0.0332 0.0000
C8 0.0000 -2.4986 -0.0332   -2.4986 -0.0332 0.0000
H9 0.0000 3.3698 -0.6097   3.3698 -0.6097 0.0000
H10 0.0000 -3.3698 -0.6097   -3.3698 -0.6097 0.0000
H11 -0.8093 2.6764 0.6167   2.6764 0.6167 -0.8093
H12 0.8093 2.6764 0.6167   2.6764 0.6167 0.8093
H13 0.8093 -2.6764 0.6167   -2.6764 0.6167 0.8093
H14 -0.8093 -2.6764 0.6167   -2.6764 0.6167 -0.8093
Atom - Atom Distances (Å)
  C1 C2 H3 H4 O5 O6 C7 C8 H9 H10 H11 H12 H13 H14
C1 1.3728 1.0343 1.0343 2.4725 2.4725 2.8589 2.8589 3.9012 3.9012 2.8921 2.8921 2.8921 2.8921
C2 1.3728 2.0923 2.0923 1.4514 1.4514 2.4987 2.4987 3.4216 3.4216 2.8669 2.8669 2.8669 2.8669
H3 1.0343 2.0923 1.7899 2.6849 3.4069 2.4922 3.8930 3.5066 4.9355 2.3260 2.3260 3.8719 3.8719
H4 1.0343 2.0923 1.7899 3.4069 2.6849 3.8930 2.4922 4.9355 3.5066 3.8719 3.8719 2.3260 2.3260
O5 2.4725 1.4514 2.6849 3.4069 2.4571 1.4782 3.8032 2.1488 4.6019 2.1746 2.1746 4.2286 4.2286
O6 2.4725 1.4514 3.4069 2.6849 2.4571 3.8032 1.4782 4.6019 2.1488 4.2286 4.2286 2.1746 2.1746
C7 2.8589 2.4987 2.4922 3.8930 1.4782 3.8032 4.9973 1.0447 5.8967 1.0531 1.0531 5.2781 5.2781
C8 2.8589 2.4987 3.8930 2.4922 3.8032 1.4782 4.9973 5.8967 1.0447 5.2781 5.2781 1.0531 1.0531
H9 3.9012 3.4216 3.5066 4.9355 2.1488 4.6019 1.0447 5.8967 6.7396 1.6248 1.6248 6.2221 6.2221
H10 3.9012 3.4216 4.9355 3.5066 4.6019 2.1488 5.8967 1.0447 6.7396 6.2221 6.2221 1.6248 1.6248
H11 2.8921 2.8669 2.3260 3.8719 2.1746 4.2286 1.0531 5.2781 1.6248 6.2221 1.6186 5.5921 5.3527
H12 2.8921 2.8669 2.3260 3.8719 2.1746 4.2286 1.0531 5.2781 1.6248 6.2221 1.6186 5.3527 5.5921
H13 2.8921 2.8669 3.8719 2.3260 4.2286 2.1746 5.2781 1.0531 6.2221 1.6248 5.5921 5.3527 1.6186
H14 2.8921 2.8669 3.8719 2.3260 4.2286 2.1746 5.2781 1.0531 6.2221 1.6248 5.3527 5.5921 1.6186
Maximum atom distance is 6.7396Å between atoms H9 and H10.
picture of Ethene, 1,1-dimethoxy-
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 O5 122.171 C1 C2 O6 122.171
C2 O5 C7 117.052 C2 O6 C8 117.052
O5 C2 O6 115.657
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 C1 H3 120.083 C2 C1 H4 120.083
H3 C1 H4 119.835 O5 C7 H9 115.727
O5 C7 H11 117.440 O5 C7 H12 117.440
O6 C8 H10 115.727 O6 C8 H13 117.440
O6 C8 H14 117.440 H9 C7 H11 101.528
H9 C7 H12 101.528 H10 C8 H13 101.528
H10 C8 H14 101.528 H11 C7 H12 100.442
H13 C8 H14 100.442

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