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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(2df,p)


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 1.4138   1.4138 0.0000 0.0000
C2 0.0000 0.0000 0.0739   0.0739 0.0000 0.0000
H3 0.0000 0.9226 1.9734   1.9734 0.0000 0.9226
H4 0.0000 -0.9226 1.9734   1.9734 0.0000 -0.9226
O5 0.0000 1.0745 -0.7335   -0.7335 0.0000 1.0745
O6 0.0000 -1.0745 -0.7335   -0.7335 0.0000 -1.0745
C7 0.0000 2.3390 -0.1118   -0.1118 0.0000 2.3390
C8 0.0000 -2.3390 -0.1118   -0.1118 0.0000 -2.3390
H9 0.0000 3.0741 -0.9183   -0.9183 0.0000 3.0741
H10 0.0000 -3.0741 -0.9183   -0.9183 0.0000 -3.0741
H11 -0.8934 2.4781 0.5102   0.5102 -0.8934 2.4781
H12 0.8934 2.4781 0.5102   0.5102 0.8934 2.4781
H13 0.8934 -2.4781 0.5102   0.5102 0.8934 -2.4781
H14 -0.8934 -2.4781 0.5102   0.5102 -0.8934 -2.4781
Atom - Atom Distances (Å)
  C1 C2 H3 H4 O5 O6 C7 C8 H9 H10 H11 H12 H13 H14
C1 1.3398 1.0791 1.0791 2.4011 2.4011 2.7925 2.7925 3.8586 3.8586 2.7849 2.7849 2.7849 2.7849
C2 1.3398 2.1116 2.1116 1.3440 1.3440 2.3463 2.3463 3.2303 3.2303 2.6701 2.6701 2.6701 2.6701
H3 1.0791 2.1116 1.8453 2.7111 3.3638 2.5207 3.8712 3.6042 4.9331 2.3148 2.3148 3.8084 3.8084
H4 1.0791 2.1116 1.8453 3.3638 2.7111 3.8712 2.5207 4.9331 3.6042 3.8084 3.8084 2.3148 2.3148
O5 2.4011 1.3440 2.7111 3.3638 2.1490 1.4090 3.4696 2.0081 4.1527 2.0772 2.0772 3.8686 3.8686
O6 2.4011 1.3440 3.3638 2.7111 2.1490 3.4696 1.4090 4.1527 2.0081 3.8686 3.8686 2.0772 2.0772
C7 2.7925 2.3463 2.5207 3.8712 1.4090 3.4696 4.6779 1.0912 5.4728 1.0975 1.0975 4.9385 4.9385
C8 2.7925 2.3463 3.8712 2.5207 3.4696 1.4090 4.6779 5.4728 1.0912 4.9385 4.9385 1.0975 1.0975
H9 3.8586 3.2303 3.6042 4.9331 2.0081 4.1527 1.0912 5.4728 6.1483 1.7871 1.7871 5.8022 5.8022
H10 3.8586 3.2303 4.9331 3.6042 4.1527 2.0081 5.4728 1.0912 6.1483 5.8022 5.8022 1.7871 1.7871
H11 2.7849 2.6701 2.3148 3.8084 2.0772 3.8686 1.0975 4.9385 1.7871 5.8022 1.7868 5.2685 4.9562
H12 2.7849 2.6701 2.3148 3.8084 2.0772 3.8686 1.0975 4.9385 1.7871 5.8022 1.7868 4.9562 5.2685
H13 2.7849 2.6701 3.8084 2.3148 3.8686 2.0772 4.9385 1.0975 5.8022 1.7871 5.2685 4.9562 1.7868
H14 2.7849 2.6701 3.8084 2.3148 3.8686 2.0772 4.9385 1.0975 5.8022 1.7871 4.9562 5.2685 1.7868
Maximum atom distance is 6.1483Å 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 126.922 C1 C2 O6 126.922
C2 O5 C7 116.897 C2 O6 C8 116.897
O5 C2 O6 106.156
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 C1 H3 121.237 C2 C1 H4 121.237
H3 C1 H4 117.527 O5 C7 H9 106.172
O5 C7 H11 111.335 O5 C7 H12 111.335
O6 C8 H10 106.172 O6 C8 H13 111.335
O6 C8 H14 111.335 H9 C7 H11 109.477
H9 C7 H12 109.477 H10 C8 H13 109.477
H10 C8 H14 109.477 H11 C7 H12 108.992
H13 C8 H14 108.992

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