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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

B3PW91/6-31G**


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 1.4180   1.4180 0.0000 0.0000
C2 0.0000 0.0000 0.0744   0.0744 0.0000 0.0000
H3 0.0000 0.9230 1.9788   1.9788 0.0000 0.9230
H4 0.0000 -0.9230 1.9788   1.9788 0.0000 -0.9230
O5 0.0000 1.0780 -0.7352   -0.7352 0.0000 1.0780
O6 0.0000 -1.0780 -0.7352   -0.7352 0.0000 -1.0780
C7 0.0000 2.3457 -0.1122   -0.1122 0.0000 2.3457
C8 0.0000 -2.3457 -0.1122   -0.1122 0.0000 -2.3457
H9 0.0000 3.0792 -0.9196   -0.9196 0.0000 3.0792
H10 0.0000 -3.0792 -0.9196   -0.9196 0.0000 -3.0792
H11 -0.8935 2.4852 0.5091   0.5091 -0.8935 2.4852
H12 0.8935 2.4852 0.5091   0.5091 0.8935 2.4852
H13 0.8935 -2.4852 0.5091   0.5091 0.8935 -2.4852
H14 -0.8935 -2.4852 0.5091   0.5091 -0.8935 -2.4852
Atom - Atom Distances (Å)
  C1 C2 H3 H4 O5 O6 C7 C8 H9 H10 H11 H12 H13 H14
C1 1.3436 1.0800 1.0800 2.4080 2.4080 2.8007 2.8007 3.8659 3.8659 2.7929 2.7929 2.7929 2.7929
C2 1.3436 2.1163 2.1163 1.3482 1.3482 2.3531 2.3531 3.2356 3.2356 2.6764 2.6764 2.6764 2.6764
H3 1.0800 2.1163 1.8460 2.7184 3.3719 2.5292 3.8804 3.6125 4.9415 2.3235 2.3235 3.8176 3.8176
H4 1.0800 2.1163 1.8460 3.3719 2.7184 3.8804 2.5292 4.9415 3.6125 3.8176 3.8176 2.3235 2.3235
O5 2.4080 1.3482 2.7184 3.3719 2.1561 1.4125 3.4800 2.0096 4.1613 2.0800 2.0800 3.8785 3.8785
O6 2.4080 1.3482 3.3719 2.7184 2.1561 3.4800 1.4125 4.1613 2.0096 3.8785 3.8785 2.0800 2.0800
C7 2.8007 2.3531 2.5292 3.8804 1.4125 3.4800 4.6915 1.0907 5.4846 1.0972 1.0972 4.9520 4.9520
C8 2.8007 2.3531 3.8804 2.5292 3.4800 1.4125 4.6915 5.4846 1.0907 4.9520 4.9520 1.0972 1.0972
H9 3.8659 3.2356 3.6125 4.9415 2.0096 4.1613 1.0907 5.4846 6.1583 1.7867 1.7867 5.8139 5.8139
H10 3.8659 3.2356 4.9415 3.6125 4.1613 2.0096 5.4846 1.0907 6.1583 5.8139 5.8139 1.7867 1.7867
H11 2.7929 2.6764 2.3235 3.8176 2.0800 3.8785 1.0972 4.9520 1.7867 5.8139 1.7869 5.2818 4.9703
H12 2.7929 2.6764 2.3235 3.8176 2.0800 3.8785 1.0972 4.9520 1.7867 5.8139 1.7869 4.9703 5.2818
H13 2.7929 2.6764 3.8176 2.3235 3.8785 2.0800 4.9520 1.0972 5.8139 1.7867 5.2818 4.9703 1.7869
H14 2.7929 2.6764 3.8176 2.3235 3.8785 2.0800 4.9520 1.0972 5.8139 1.7867 4.9703 5.2818 1.7869
Maximum atom distance is 6.1583Å 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 126.905 C1 C2 O6 126.905
C2 O5 C7 116.927 C2 O6 C8 116.927
O5 C2 O6 106.190
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 C1 H3 121.284 C2 C1 H4 121.284
H3 C1 H4 117.432 O5 C7 H9 106.085
O5 C7 H11 111.334 O5 C7 H12 111.334
O6 C8 H10 106.085 O6 C8 H13 111.334
O6 C8 H14 111.334 H9 C7 H11 109.494
H9 C7 H12 109.494 H10 C8 H13 109.494
H10 C8 H14 109.494 H11 C7 H12 109.045
H13 C8 H14 109.045

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