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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

B3PW91/6-311G*


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 1.4152   1.4152 0.0000 0.0000
C2 0.0000 0.0000 0.0734   0.0734 0.0000 0.0000
H3 0.0000 0.9209 1.9792   1.9792 0.0000 0.9209
H4 0.0000 -0.9209 1.9792   1.9792 0.0000 -0.9209
O5 0.0000 1.0768 -0.7319   -0.7319 0.0000 1.0768
O6 0.0000 -1.0768 -0.7319   -0.7319 0.0000 -1.0768
C7 0.0000 2.3453 -0.1128   -0.1128 0.0000 2.3453
C8 0.0000 -2.3453 -0.1128   -0.1128 0.0000 -2.3453
H9 0.0000 3.0727 -0.9230   -0.9230 0.0000 3.0727
H10 0.0000 -3.0727 -0.9230   -0.9230 0.0000 -3.0727
H11 -0.8937 2.4853 0.5051   0.5051 -0.8937 2.4853
H12 0.8937 2.4853 0.5051   0.5051 0.8937 2.4853
H13 0.8937 -2.4853 0.5051   0.5051 0.8937 -2.4853
H14 -0.8937 -2.4853 0.5051   0.5051 -0.8937 -2.4853
Atom - Atom Distances (Å)
  C1 C2 H3 H4 O5 O6 C7 C8 H9 H10 H11 H12 H13 H14
C1 1.3418 1.0799 1.0799 2.4020 2.4020 2.7991 2.7991 3.8611 3.8611 2.7935 2.7935 2.7935 2.7935
C2 1.3418 2.1167 2.1167 1.3447 1.3447 2.3527 2.3527 3.2302 3.2302 2.6762 2.6762 2.6762 2.6762
H3 1.0799 2.1167 1.8418 2.7157 3.3677 2.5309 3.8787 3.6129 4.9367 2.3279 2.3279 3.8176 3.8176
H4 1.0799 2.1167 1.8418 3.3677 2.7157 3.8787 2.5309 4.9367 3.6129 3.8176 3.8176 2.3279 2.3279
O5 2.4020 1.3447 2.7157 3.3677 2.1537 1.4115 3.4777 2.0049 4.1539 2.0767 2.0767 3.8753 3.8753
O6 2.4020 1.3447 3.3677 2.7157 2.1537 3.4777 1.4115 4.1539 2.0049 3.8753 3.8753 2.0767 2.0767
C7 2.7991 2.3527 2.5309 3.8787 1.4115 3.4777 4.6906 1.0888 5.4782 1.0955 1.0955 4.9513 4.9513
C8 2.7991 2.3527 3.8787 2.5309 3.4777 1.4115 4.6906 5.4782 1.0888 4.9513 4.9513 1.0955 1.0955
H9 3.8611 3.2302 3.6129 4.9367 2.0049 4.1539 1.0888 5.4782 6.1453 1.7841 1.7841 5.8077 5.8077
H10 3.8611 3.2302 4.9367 3.6129 4.1539 2.0049 5.4782 1.0888 6.1453 5.8077 5.8077 1.7841 1.7841
H11 2.7935 2.6762 2.3279 3.8176 2.0767 3.8753 1.0955 4.9513 1.7841 5.8077 1.7873 5.2822 4.9706
H12 2.7935 2.6762 2.3279 3.8176 2.0767 3.8753 1.0955 4.9513 1.7841 5.8077 1.7873 4.9706 5.2822
H13 2.7935 2.6762 3.8176 2.3279 3.8753 2.0767 4.9513 1.0955 5.8077 1.7841 5.2822 4.9706 1.7873
H14 2.7935 2.6762 3.8176 2.3279 3.8753 2.0767 4.9513 1.0955 5.8077 1.7841 4.9706 5.2822 1.7873
Maximum atom distance is 6.1453Å 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 126.791 C1 C2 O6 126.791
C2 O5 C7 117.190 C2 O6 C8 117.190
O5 C2 O6 106.417
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 C1 H3 121.488 C2 C1 H4 121.488
H3 C1 H4 117.024 O5 C7 H9 105.898
O5 C7 H11 111.242 O5 C7 H12 111.242
O6 C8 H10 105.898 O6 C8 H13 111.242
O6 C8 H14 111.242 H9 C7 H11 109.531
H9 C7 H12 109.531 H10 C8 H13 109.531
H10 C8 H14 109.531 H11 C7 H12 109.329
H13 C8 H14 109.329

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