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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

B3LYP/6-311G*


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 1.4217   1.4217 0.0000 0.0000
C2 0.0000 0.0000 0.0793   0.0793 0.0000 0.0000
H3 0.0000 0.9198 1.9858   1.9858 0.0000 0.9198
H4 0.0000 -0.9198 1.9858   1.9858 0.0000 -0.9198
O5 0.0000 1.0801 -0.7302   -0.7302 0.0000 1.0801
O6 0.0000 -1.0801 -0.7302   -0.7302 0.0000 -1.0801
C7 0.0000 2.3600 -0.1181   -0.1181 0.0000 2.3600
C8 0.0000 -2.3600 -0.1181   -0.1181 0.0000 -2.3600
H9 0.0000 3.0788 -0.9351   -0.9351 0.0000 3.0788
H10 0.0000 -3.0788 -0.9351   -0.9351 0.0000 -3.0788
H11 -0.8932 2.5044 0.4982   0.4982 -0.8932 2.5044
H12 0.8932 2.5044 0.4982   0.4982 0.8932 2.5044
H13 0.8932 -2.5044 0.4982   0.4982 0.8932 -2.5044
H14 -0.8932 -2.5044 0.4982   0.4982 -0.8932 -2.5044
Atom - Atom Distances (Å)
  C1 C2 H3 H4 O5 O6 C7 C8 H9 H10 H11 H12 H13 H14
C1 1.3424 1.0790 1.0790 2.4078 2.4078 2.8179 2.8179 3.8773 3.8773 2.8147 2.8147 2.8147 2.8147
C2 1.3424 2.1168 2.1168 1.3498 1.3498 2.3682 2.3682 3.2416 3.2416 2.6917 2.6917 2.6917 2.6917
H3 1.0790 2.1168 1.8395 2.7207 3.3729 2.5497 3.8966 3.6323 4.9518 2.3498 2.3498 3.8387 3.8387
H4 1.0790 2.1168 1.8395 3.3729 2.7207 3.8966 2.5497 4.9518 3.6323 3.8387 3.8387 2.3498 2.3498
O5 2.4078 1.3498 2.7207 3.3729 2.1602 1.4187 3.4941 2.0092 4.1640 2.0821 2.0821 3.8930 3.8930
O6 2.4078 1.3498 3.3729 2.7207 2.1602 3.4941 1.4187 4.1640 2.0092 3.8930 3.8930 2.0821 2.0821
C7 2.8179 2.3682 2.5497 3.8966 1.4187 3.4941 4.7199 1.0882 5.4998 1.0948 1.0948 4.9839 4.9839
C8 2.8179 2.3682 3.8966 2.5497 3.4941 1.4187 4.7199 5.4998 1.0882 4.9839 4.9839 1.0948 1.0948
H9 3.8773 3.2416 3.6323 4.9518 2.0092 4.1640 1.0882 5.4998 6.1576 1.7838 1.7838 5.8330 5.8330
H10 3.8773 3.2416 4.9518 3.6323 4.1640 2.0092 5.4998 1.0882 6.1576 5.8330 5.8330 1.7838 1.7838
H11 2.8147 2.6917 2.3498 3.8387 2.0821 3.8930 1.0948 4.9839 1.7838 5.8330 1.7863 5.3178 5.0088
H12 2.8147 2.6917 2.3498 3.8387 2.0821 3.8930 1.0948 4.9839 1.7838 5.8330 1.7863 5.0088 5.3178
H13 2.8147 2.6917 3.8387 2.3498 3.8930 2.0821 4.9839 1.0948 5.8330 1.7838 5.3178 5.0088 1.7863
H14 2.8147 2.6917 3.8387 2.3498 3.8930 2.0821 4.9839 1.0948 5.8330 1.7838 5.0088 5.3178 1.7863
Maximum atom distance is 6.1576Å 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 126.851 C1 C2 O6 126.851
C2 O5 C7 117.591 C2 O6 C8 117.591
O5 C2 O6 106.298
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 C1 H3 121.522 C2 C1 H4 121.522
H3 C1 H4 116.957 O5 C7 H9 105.788
O5 C7 H11 111.218 O5 C7 H12 111.218
O6 C8 H10 105.788 O6 C8 H13 111.218
O6 C8 H14 111.218 H9 C7 H11 109.603
H9 C7 H12 109.603 H10 C8 H13 109.603
H10 C8 H14 109.603 H11 C7 H12 109.344
H13 C8 H14 109.344

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