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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

mPW1PW91/6-31G**


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 1.4136   1.4136 0.0000 0.0000
C2 0.0000 0.0000 0.0722   0.0722 0.0000 0.0000
H3 0.0000 0.9221 1.9731   1.9731 0.0000 0.9221
H4 0.0000 -0.9221 1.9731   1.9731 0.0000 -0.9221
O5 0.0000 1.0761 -0.7342   -0.7342 0.0000 1.0761
O6 0.0000 -1.0761 -0.7342   -0.7342 0.0000 -1.0761
C7 0.0000 2.3396 -0.1105   -0.1105 0.0000 2.3396
C8 0.0000 -2.3396 -0.1105   -0.1105 0.0000 -2.3396
H9 0.0000 3.0740 -0.9147   -0.9147 0.0000 3.0740
H10 0.0000 -3.0740 -0.9147   -0.9147 0.0000 -3.0740
H11 -0.8922 2.4769 0.5102   0.5102 -0.8922 2.4769
H12 0.8922 2.4769 0.5102   0.5102 0.8922 2.4769
H13 0.8922 -2.4769 0.5102   0.5102 0.8922 -2.4769
H14 -0.8922 -2.4769 0.5102   0.5102 -0.8922 -2.4769
Atom - Atom Distances (Å)
  C1 C2 H3 H4 O5 O6 C7 C8 H9 H10 H11 H12 H13 H14
C1 1.3414 1.0786 1.0786 2.4023 2.4023 2.7922 2.7922 3.8562 3.8562 2.7833 2.7833 2.7833 2.7833
C2 1.3414 2.1128 2.1128 1.3447 1.3447 2.3467 2.3467 3.2285 3.2285 2.6688 2.6688 2.6688 2.6688
H3 1.0786 2.1128 1.8442 2.7117 3.3648 2.5201 3.8704 3.6014 4.9303 2.3137 2.3137 3.8064 3.8064
H4 1.0786 2.1128 1.8442 3.3648 2.7117 3.8704 2.5201 4.9303 3.6014 3.8064 3.8064 2.3137 2.3137
O5 2.4023 1.3447 2.7117 3.3648 2.1521 1.4090 3.4721 2.0061 4.1540 2.0753 2.0753 3.8688 3.8688
O6 2.4023 1.3447 3.3648 2.7117 2.1521 3.4721 1.4090 4.1540 2.0061 3.8688 3.8688 2.0753 2.0753
C7 2.7922 2.3467 2.5201 3.8704 1.4090 3.4721 4.6791 1.0891 5.4729 1.0955 1.0955 4.9375 4.9375
C8 2.7922 2.3467 3.8704 2.5201 3.4721 1.4090 4.6791 5.4729 1.0891 4.9375 4.9375 1.0955 1.0955
H9 3.8562 3.2285 3.6014 4.9303 2.0061 4.1540 1.0891 5.4729 6.1480 1.7841 1.7841 5.7998 5.7998
H10 3.8562 3.2285 4.9303 3.6014 4.1540 2.0061 5.4729 1.0891 6.1480 5.7998 5.7998 1.7841 1.7841
H11 2.7833 2.6688 2.3137 3.8064 2.0753 3.8688 1.0955 4.9375 1.7841 5.7998 1.7843 5.2653 4.9537
H12 2.7833 2.6688 2.3137 3.8064 2.0753 3.8688 1.0955 4.9375 1.7841 5.7998 1.7843 4.9537 5.2653
H13 2.7833 2.6688 3.8064 2.3137 3.8688 2.0753 4.9375 1.0955 5.7998 1.7841 5.2653 4.9537 1.7843
H14 2.7833 2.6688 3.8064 2.3137 3.8688 2.0753 4.9375 1.0955 5.7998 1.7841 4.9537 5.2653 1.7843
Maximum atom distance is 6.1480Å 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 126.848 C1 C2 O6 126.848
C2 O5 C7 116.881 C2 O6 C8 116.881
O5 C2 O6 106.304
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 C1 H3 121.249 C2 C1 H4 121.249
H3 C1 H4 117.502 O5 C7 H9 106.134
O5 C7 H11 111.296 O5 C7 H12 111.296
O6 C8 H10 106.134 O6 C8 H13 111.296
O6 C8 H14 111.296 H9 C7 H11 109.504
H9 C7 H12 109.504 H10 C8 H13 109.504
H10 C8 H14 109.504 H11 C7 H12 109.053
H13 C8 H14 109.053

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