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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/TZVP


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 1.4204   1.4204 0.0000 0.0000
C2 0.0000 0.0000 0.0796   0.0796 0.0000 0.0000
H3 0.0000 0.9200 1.9802   1.9802 0.0000 0.9200
H4 0.0000 -0.9200 1.9802   1.9802 0.0000 -0.9200
O5 0.0000 1.0802 -0.7286   -0.7286 0.0000 1.0802
O6 0.0000 -1.0802 -0.7286   -0.7286 0.0000 -1.0802
C7 0.0000 2.3635 -0.1182   -0.1182 0.0000 2.3635
C8 0.0000 -2.3635 -0.1182   -0.1182 0.0000 -2.3635
H9 0.0000 3.0802 -0.9358   -0.9358 0.0000 3.0802
H10 0.0000 -3.0802 -0.9358   -0.9358 0.0000 -3.0802
H11 -0.8926 2.5084 0.4968   0.4968 -0.8926 2.5084
H12 0.8926 2.5084 0.4968   0.4968 0.8926 2.5084
H13 0.8926 -2.5084 0.4968   0.4968 0.8926 -2.5084
H14 -0.8926 -2.5084 0.4968   0.4968 -0.8926 -2.5084
Atom - Atom Distances (Å)
  C1 C2 H3 H4 O5 O6 C7 C8 H9 H10 H11 H12 H13 H14
C1 1.3408 1.0769 1.0769 2.4052 2.4052 2.8202 2.8202 3.8781 3.8781 2.8182 2.8182 2.8182 2.8182
C2 1.3408 2.1115 2.1115 1.3491 1.3491 2.3717 2.3717 3.2433 3.2433 2.6950 2.6950 2.6950 2.6950
H3 1.0769 2.1115 1.8400 2.7135 3.3673 2.5469 3.8967 3.6290 4.9503 2.3495 2.3495 3.8408 3.8408
H4 1.0769 2.1115 1.8400 3.3673 2.7135 3.8967 2.5469 4.9503 3.6290 3.8408 3.8408 2.3495 2.3495
O5 2.4052 1.3491 2.7135 3.3673 2.1604 1.4210 3.4974 2.0107 4.1656 2.0828 2.0828 3.8957 3.8957
O6 2.4052 1.3491 3.3673 2.7135 2.1604 3.4974 1.4210 4.1656 2.0107 3.8957 3.8957 2.0828 2.0828
C7 2.8202 2.3717 2.5469 3.8967 1.4210 3.4974 4.7269 1.0873 5.5048 1.0937 1.0937 4.9910 4.9910
C8 2.8202 2.3717 3.8967 2.5469 3.4974 1.4210 4.7269 5.5048 1.0873 4.9910 4.9910 1.0937 1.0937
H9 3.8781 3.2433 3.6290 4.9503 2.0107 4.1656 1.0873 5.5048 6.1605 1.7822 1.7822 5.8380 5.8380
H10 3.8781 3.2433 4.9503 3.6290 4.1656 2.0107 5.5048 1.0873 6.1605 5.8380 5.8380 1.7822 1.7822
H11 2.8182 2.6950 2.3495 3.8408 2.0828 3.8957 1.0937 4.9910 1.7822 5.8380 1.7853 5.3250 5.0168
H12 2.8182 2.6950 2.3495 3.8408 2.0828 3.8957 1.0937 4.9910 1.7822 5.8380 1.7853 5.0168 5.3250
H13 2.8182 2.6950 3.8408 2.3495 3.8957 2.0828 4.9910 1.0937 5.8380 1.7822 5.3250 5.0168 1.7853
H14 2.8182 2.6950 3.8408 2.3495 3.8957 2.0828 4.9910 1.0937 5.8380 1.7822 5.0168 5.3250 1.7853
Maximum atom distance is 6.1605Å 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 126.803 C1 C2 O6 126.803
C2 O5 C7 117.760 C2 O6 C8 117.760
O5 C2 O6 106.394
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 C1 H3 121.317 C2 C1 H4 121.317
H3 C1 H4 117.367 O5 C7 H9 105.804
O5 C7 H11 111.177 O5 C7 H12 111.177
O6 C8 H10 105.804 O6 C8 H13 111.177
O6 C8 H14 111.177 H9 C7 H11 109.603
H9 C7 H12 109.603 H10 C8 H13 109.603
H10 C8 H14 109.603 H11 C7 H12 109.409
H13 C8 H14 109.409

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