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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/SDD


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 1.4427   1.4427 0.0000 0.0000
C2 0.0000 0.0000 0.0850   0.0850 0.0000 0.0000
H3 0.0000 0.9233 2.0069   2.0069 0.0000 0.9233
H4 0.0000 -0.9233 2.0069   2.0069 0.0000 -0.9233
O5 0.0000 1.1062 -0.7416   -0.7416 0.0000 1.1062
O6 0.0000 -1.1062 -0.7416   -0.7416 0.0000 -1.1062
C7 0.0000 2.4226 -0.1178   -0.1178 0.0000 2.4226
C8 0.0000 -2.4226 -0.1178   -0.1178 0.0000 -2.4226
H9 0.0000 3.1315 -0.9476   -0.9476 0.0000 3.1315
H10 0.0000 -3.1315 -0.9476   -0.9476 0.0000 -3.1315
H11 -0.8979 2.5650 0.4989   0.4989 -0.8979 2.5650
H12 0.8979 2.5650 0.4989   0.4989 0.8979 2.5650
H13 0.8979 -2.5650 0.4989   0.4989 0.8979 -2.5650
H14 -0.8979 -2.5650 0.4989   0.4989 -0.8979 -2.5650
Atom - Atom Distances (Å)
  C1 C2 H3 H4 O5 O6 C7 C8 H9 H10 H11 H12 H13 H14
C1 1.3577 1.0821 1.0821 2.4484 2.4484 2.8817 2.8817 3.9395 3.9395 2.8768 2.8768 2.8768 2.8768
C2 1.3577 2.1322 2.1322 1.3809 1.3809 2.4311 2.4311 3.2974 3.2974 2.7489 2.7489 2.7489 2.7489
H3 1.0821 2.1322 1.8466 2.7547 3.4167 2.6005 3.9636 3.6886 5.0171 2.4032 2.4032 3.9050 3.9050
H4 1.0821 2.1322 1.8466 3.4167 2.7547 3.9636 2.6005 5.0171 3.6886 3.9050 3.9050 2.4032 2.4032
O5 2.4484 1.3809 2.7547 3.4167 2.2124 1.4568 3.5835 2.0358 4.2427 2.1150 2.1150 3.9778 3.9778
O6 2.4484 1.3809 3.4167 2.7547 2.2124 3.5835 1.4568 4.2427 2.0358 3.9778 3.9778 2.1150 2.1150
C7 2.8817 2.4311 2.6005 3.9636 1.4568 3.5835 4.8452 1.0914 5.6158 1.0985 1.0985 5.1052 5.1052
C8 2.8817 2.4311 3.9636 2.6005 3.5835 1.4568 4.8452 5.6158 1.0914 5.1052 5.1052 1.0985 1.0985
H9 3.9395 3.2974 3.6886 5.0171 2.0358 4.2427 1.0914 5.6158 6.2630 1.7943 1.7943 5.9455 5.9455
H10 3.9395 3.2974 5.0171 3.6886 4.2427 2.0358 5.6158 1.0914 6.2630 5.9455 5.9455 1.7943 1.7943
H11 2.8768 2.7489 2.4032 3.9050 2.1150 3.9778 1.0985 5.1052 1.7943 5.9455 1.7958 5.4352 5.1300
H12 2.8768 2.7489 2.4032 3.9050 2.1150 3.9778 1.0985 5.1052 1.7943 5.9455 1.7958 5.1300 5.4352
H13 2.8768 2.7489 3.9050 2.4032 3.9778 2.1150 5.1052 1.0985 5.9455 1.7943 5.4352 5.1300 1.7958
H14 2.8768 2.7489 3.9050 2.4032 3.9778 2.1150 5.1052 1.0985 5.9455 1.7943 5.1300 5.4352 1.7958
Maximum atom distance is 6.2630Å 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 126.771 C1 C2 O6 126.771
C2 O5 C7 117.875 C2 O6 C8 117.875
O5 C2 O6 106.458
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 C1 H3 121.431 C2 C1 H4 121.431
H3 C1 H4 117.138 O5 C7 H9 105.153
O5 C7 H11 110.948 O5 C7 H12 110.948
O6 C8 H10 105.153 O6 C8 H13 110.948
O6 C8 H14 110.948 H9 C7 H11 110.039
H9 C7 H12 110.039 H10 C8 H13 110.039
H10 C8 H14 110.039 H11 C7 H12 109.638
H13 C8 H14 109.638

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