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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

PBEPBE/cc-pVTZ


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 1.4212   1.4212 0.0000 0.0000
C2 0.0000 0.0000 0.0724   0.0724 0.0000 0.0000
H3 0.0000 0.9280 1.9820   1.9820 0.0000 0.9280
H4 0.0000 -0.9280 1.9820   1.9820 0.0000 -0.9280
O5 0.0000 1.0831 -0.7435   -0.7435 0.0000 1.0831
O6 0.0000 -1.0831 -0.7435   -0.7435 0.0000 -1.0831
C7 0.0000 2.3566 -0.1062   -0.1062 0.0000 2.3566
C8 0.0000 -2.3566 -0.1062   -0.1062 0.0000 -2.3566
H9 0.0000 3.0957 -0.9142   -0.9142 0.0000 3.0957
H10 0.0000 -3.0957 -0.9142   -0.9142 0.0000 -3.0957
H11 -0.8981 2.4894 0.5183   0.5183 -0.8981 2.4894
H12 0.8981 2.4894 0.5183   0.5183 0.8981 2.4894
H13 0.8981 -2.4894 0.5183   0.5183 0.8981 -2.4894
H14 -0.8981 -2.4894 0.5183   0.5183 -0.8981 -2.4894
Atom - Atom Distances (Å)
  C1 C2 H3 H4 O5 O6 C7 C8 H9 H10 H11 H12 H13 H14
C1 1.3488 1.0843 1.0843 2.4206 2.4206 2.8083 2.8083 3.8778 3.8778 2.7963 2.7963 2.7963 2.7963
C2 1.3488 2.1232 2.1232 1.3560 1.3560 2.3634 2.3634 3.2491 3.2491 2.6838 2.6838 2.6838 2.6838
H3 1.0843 2.1232 1.8560 2.7300 3.3872 2.5301 3.8922 3.6176 4.9576 2.3210 2.3210 3.8247 3.8247
H4 1.0843 2.1232 1.8560 3.3872 2.7300 3.8922 2.5301 4.9576 3.6176 3.8247 3.8247 2.3210 2.3210
O5 2.4206 1.3560 2.7300 3.3872 2.1662 1.4241 3.4983 2.0198 4.1822 2.0920 2.0920 3.8938 3.8938
O6 2.4206 1.3560 3.3872 2.7300 2.1662 3.4983 1.4241 4.1822 2.0198 3.8938 3.8938 2.0920 2.0920
C7 2.8083 2.3634 2.5301 3.8922 1.4241 3.4983 4.7132 1.0950 5.5118 1.1019 1.1019 4.9680 4.9680
C8 2.8083 2.3634 3.8922 2.5301 3.4983 1.4241 4.7132 5.5118 1.0950 4.9680 4.9680 1.1019 1.1019
H9 3.8778 3.2491 3.6176 4.9576 2.0198 4.1822 1.0950 5.5118 6.1913 1.7961 1.7961 5.8354 5.8354
H10 3.8778 3.2491 4.9576 3.6176 4.1822 2.0198 5.5118 1.0950 6.1913 5.8354 5.8354 1.7961 1.7961
H11 2.7963 2.6838 2.3210 3.8247 2.0920 3.8938 1.1019 4.9680 1.7961 5.8354 1.7962 5.2929 4.9789
H12 2.7963 2.6838 2.3210 3.8247 2.0920 3.8938 1.1019 4.9680 1.7961 5.8354 1.7962 4.9789 5.2929
H13 2.7963 2.6838 3.8247 2.3210 3.8938 2.0920 4.9680 1.1019 5.8354 1.7961 5.2929 4.9789 1.7962
H14 2.7963 2.6838 3.8247 2.3210 3.8938 2.0920 4.9680 1.1019 5.8354 1.7961 4.9789 5.2929 1.7962
Maximum atom distance is 6.1913Å 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 126.993 C1 C2 O6 126.993
C2 O5 C7 116.420 C2 O6 C8 116.420
O5 C2 O6 106.014
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 C1 H3 121.145 C2 C1 H4 121.145
H3 C1 H4 117.710 O5 C7 H9 105.860
O5 C7 H11 111.187 O5 C7 H12 111.187
O6 C8 H10 105.860 O6 C8 H13 111.187
O6 C8 H14 111.187 H9 C7 H11 109.684
H9 C7 H12 109.684 H10 C8 H13 109.684
H10 C8 H14 109.684 H11 C7 H12 109.185
H13 C8 H14 109.185

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