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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

HF/Def2TZVPP


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 1.3548   0.0000 1.3548 0.0000
C2 0.0000 0.0000 -0.0095   0.0000 -0.0095 0.0000
H3 0.0000 0.8917 1.8708   0.8917 1.8708 0.0000
H4 0.0000 -0.8917 1.8708   -0.8917 1.8708 0.0000
O5 0.0000 1.2223 -0.7782   1.2223 -0.7782 0.0000
O6 0.0000 -1.2223 -0.7782   -1.2223 -0.7782 0.0000
C7 0.0000 2.5002 -0.0431   2.5002 -0.0431 0.0000
C8 0.0000 -2.5002 -0.0431   -2.5002 -0.0431 0.0000
H9 0.0000 3.3618 -0.6274   3.3618 -0.6274 0.0000
H10 0.0000 -3.3618 -0.6274   -3.3618 -0.6274 0.0000
H11 -0.8058 2.6871 0.6023   2.6871 0.6023 -0.8058
H12 0.8058 2.6871 0.6023   2.6871 0.6023 0.8058
H13 0.8058 -2.6871 0.6023   -2.6871 0.6023 0.8058
H14 -0.8058 -2.6871 0.6023   -2.6871 0.6023 -0.8058
Atom - Atom Distances (Å)
  C1 C2 H3 H4 O5 O6 C7 C8 H9 H10 H11 H12 H13 H14
C1 1.3643 1.0303 1.0303 2.4583 2.4583 2.8644 2.8644 3.9026 3.9026 2.9045 2.9045 2.9045 2.9045
C2 1.3643 2.0810 2.0810 1.4439 1.4439 2.5004 2.5004 3.4181 3.4181 2.8713 2.8713 2.8713 2.8713
H3 1.0303 2.0810 1.7834 2.6695 3.3891 2.5000 3.8946 3.5131 4.9329 2.3414 2.3414 3.8816 3.8816
H4 1.0303 2.0810 1.7834 3.3891 2.6695 3.8946 2.5000 4.9329 3.5131 3.8816 3.8816 2.3414 2.3414
O5 2.4583 1.4439 2.6695 3.3891 2.4445 1.4743 3.7943 2.1448 4.5865 2.1681 2.1681 4.2235 4.2235
O6 2.4583 1.4439 3.3891 2.6695 2.4445 3.7943 1.4743 4.5865 2.1448 4.2235 4.2235 2.1681 2.1681
C7 2.8644 2.5004 2.5000 3.8946 1.4743 3.7943 5.0004 1.0410 5.8910 1.0491 1.0491 5.2890 5.2890
C8 2.8644 2.5004 3.8946 2.5000 3.7943 1.4743 5.0004 5.8910 1.0410 5.2890 5.2890 1.0491 1.0491
H9 3.9026 3.4181 3.5131 4.9329 2.1448 4.5865 1.0410 5.8910 6.7235 1.6176 1.6176 6.2250 6.2250
H10 3.9026 3.4181 4.9329 3.5131 4.5865 2.1448 5.8910 1.0410 6.7235 6.2250 6.2250 1.6176 1.6176
H11 2.9045 2.8713 2.3414 3.8816 2.1681 4.2235 1.0491 5.2890 1.6176 6.2250 1.6116 5.6107 5.3743
H12 2.9045 2.8713 2.3414 3.8816 2.1681 4.2235 1.0491 5.2890 1.6176 6.2250 1.6116 5.3743 5.6107
H13 2.9045 2.8713 3.8816 2.3414 4.2235 2.1681 5.2890 1.0491 6.2250 1.6176 5.6107 5.3743 1.6116
H14 2.9045 2.8713 3.8816 2.3414 4.2235 2.1681 5.2890 1.0491 6.2250 1.6176 5.3743 5.6107 1.6116
Maximum atom distance is 6.7235Å 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 122.165 C1 C2 O6 122.165
C2 O5 C7 117.926 C2 O6 C8 117.926
O5 C2 O6 115.670
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 C1 H3 120.057 C2 C1 H4 120.057
H3 C1 H4 119.887 O5 C7 H9 115.945
O5 C7 H11 117.462 O5 C7 H12 117.462
O6 C8 H10 115.945 O6 C8 H13 117.462
O6 C8 H14 117.462 H9 C7 H11 101.408
H9 C7 H12 101.408 H10 C8 H13 101.408
H10 C8 H14 101.408 H11 C7 H12 100.357
H13 C8 H14 100.357

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