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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

mPW1PW91/aug-cc-pVDZ


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 1.4165   1.4165 0.0000 0.0000
C2 0.0000 0.0000 0.0708   0.0708 0.0000 0.0000
H3 0.0000 0.9269 1.9762   1.9762 0.0000 0.9269
H4 0.0000 -0.9269 1.9762   1.9762 0.0000 -0.9269
O5 0.0000 1.0766 -0.7349   -0.7349 0.0000 1.0766
O6 0.0000 -1.0766 -0.7349   -0.7349 0.0000 -1.0766
C7 0.0000 2.3442 -0.1099   -0.1099 0.0000 2.3442
C8 0.0000 -2.3442 -0.1099   -0.1099 0.0000 -2.3442
H9 0.0000 3.0775 -0.9200   -0.9200 0.0000 3.0775
H10 0.0000 -3.0775 -0.9200   -0.9200 0.0000 -3.0775
H11 -0.8978 2.4783 0.5100   0.5100 -0.8978 2.4783
H12 0.8978 2.4783 0.5100   0.5100 0.8978 2.4783
H13 0.8978 -2.4783 0.5100   0.5100 0.8978 -2.4783
H14 -0.8978 -2.4783 0.5100   0.5100 -0.8978 -2.4783
Atom - Atom Distances (Å)
  C1 C2 H3 H4 O5 O6 C7 C8 H9 H10 H11 H12 H13 H14
C1 1.3457 1.0827 1.0827 2.4057 2.4057 2.7973 2.7973 3.8639 3.8639 2.7874 2.7874 2.7874 2.7874
C2 1.3457 2.1188 2.1188 1.3447 1.3447 2.3512 2.3512 3.2331 3.2331 2.6723 2.6723 2.6723 2.6723
H3 1.0827 2.1188 1.8537 2.7152 3.3710 2.5220 3.8796 3.6074 4.9419 2.3157 2.3157 3.8145 3.8145
H4 1.0827 2.1188 1.8537 3.3710 2.7152 3.8796 2.5220 4.9419 3.6074 3.8145 3.8145 2.3157 2.3157
O5 2.4057 1.3447 2.7152 3.3710 2.1532 1.4134 3.4775 2.0095 4.1582 2.0786 2.0786 3.8721 3.8721
O6 2.4057 1.3447 3.3710 2.7152 2.1532 3.4775 1.4134 4.1582 2.0095 3.8721 3.8721 2.0786 2.0786
C7 2.7973 2.3512 2.5220 3.8796 1.4134 3.4775 4.6885 1.0927 5.4820 1.0992 1.0992 4.9444 4.9444
C8 2.7973 2.3512 3.8796 2.5220 3.4775 1.4134 4.6885 5.4820 1.0927 4.9444 4.9444 1.0992 1.0992
H9 3.8639 3.2331 3.6074 4.9419 2.0095 4.1582 1.0927 5.4820 6.1550 1.7917 1.7917 5.8067 5.8067
H10 3.8639 3.2331 4.9419 3.6074 4.1582 2.0095 5.4820 1.0927 6.1550 5.8067 5.8067 1.7917 1.7917
H11 2.7874 2.6723 2.3157 3.8145 2.0786 3.8721 1.0992 4.9444 1.7917 5.8067 1.7956 5.2718 4.9566
H12 2.7874 2.6723 2.3157 3.8145 2.0786 3.8721 1.0992 4.9444 1.7917 5.8067 1.7956 4.9566 5.2718
H13 2.7874 2.6723 3.8145 2.3157 3.8721 2.0786 4.9444 1.0992 5.8067 1.7917 5.2718 4.9566 1.7956
H14 2.7874 2.6723 3.8145 2.3157 3.8721 2.0786 4.9444 1.0992 5.8067 1.7917 4.9566 5.2718 1.7956
Maximum atom distance is 6.1550Å 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 126.810 C1 C2 O6 126.810
C2 O5 C7 116.945 C2 O6 C8 116.945
O5 C2 O6 106.380
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 C1 H3 121.127 C2 C1 H4 121.127
H3 C1 H4 117.747 O5 C7 H9 105.905
O5 C7 H11 111.024 O5 C7 H12 111.024
O6 C8 H10 105.905 O6 C8 H13 111.024
O6 C8 H14 111.024 H9 C7 H11 109.649
H9 C7 H12 109.649 H10 C8 H13 109.649
H10 C8 H14 109.649 H11 C7 H12 109.525
H13 C8 H14 109.525

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