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Geometry for C3H8O2 (Methane, dimethoxy-) 1A C2

1910171554
InChI=1S/C3H8O2/c1-4-3-5-2/h3H2,1-2H3 INChIKey=NKDDWNXOKDWJAK-UHFFFAOYSA-N

BLYP/6-31G(2df,p)


Point group is C2
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 0.9271   0.9140 0.1552 -0.0000
H2 -0.7278 0.5475 1.5563   1.4126 0.9780 0.5475
H3 0.7278 -0.5475 1.5563   1.6562 -0.4570 -0.5475
O4 0.7867 0.8933 0.1565   0.2859 -0.7494 0.8933
O5 -0.7867 -0.8933 0.1565   0.0226 0.8017 -0.8933
C6 0.0000 1.8579 -0.5581   -0.5502 -0.0934 1.8579
C7 0.0000 -1.8579 -0.5581   -0.5502 -0.0934 -1.8579
H8 0.7046 2.4850 -1.1220   -0.9882 -0.8824 2.4850
H9 -0.7046 -2.4850 -1.1220   -1.2241 0.5069 -2.4850
H10 -0.7035 1.3736 -1.2565   -1.3566 0.4833 1.3736
H11 -0.5778 2.4977 0.1380   0.0394 0.5927 2.4977
H12 0.7035 -1.3736 -1.2565   -1.1211 -0.9039 -1.3736
H13 0.5778 -2.4977 0.1380   0.2328 -0.5466 -2.4977
Atom - Atom Distances (Å)
  C1 H2 H3 O4 O5 C6 C7 H8 H9 H10 H11 H12 H13
C1 1.1069 1.1069 1.4179 1.4179 2.3785 2.3785 3.2970 3.2970 2.6739 2.6823 2.6739 2.6823
H2 1.1069 1.8214 2.0911 2.0097 2.5918 3.2842 3.6026 4.0459 2.9318 2.4161 3.6948 3.6040
H3 1.1069 1.8214 2.0097 2.0911 3.2842 2.5918 4.0459 3.6026 3.6948 3.6040 2.9318 2.4161
O4 1.4179 2.0911 2.0097 2.3805 1.4352 2.9493 2.0432 3.9078 2.1090 2.1063 2.6725 3.3974
O5 1.4179 2.0097 2.0911 2.3805 2.9493 1.4352 3.9078 2.0432 2.6725 3.3974 2.1090 2.1063
C6 2.3785 2.5918 3.2842 1.4352 2.9493 3.7158 1.0989 4.4356 1.1033 1.1081 3.3801 4.4485
C7 2.3785 3.2842 2.5918 2.9493 1.4352 3.7158 4.4356 1.0989 3.3801 4.4485 1.1033 1.1081
H8 3.2970 3.6026 4.0459 2.0432 3.9078 1.0989 4.4356 5.1659 1.7989 1.7978 3.8609 5.1411
H9 3.2970 4.0459 3.6026 3.9078 2.0432 4.4356 1.0989 5.1659 3.8609 5.1411 1.7989 1.7978
H10 2.6739 2.9318 3.6948 2.1090 2.6725 1.1033 3.3801 1.7989 3.8609 1.7956 3.0866 4.3097
H11 2.6823 2.4161 3.6040 2.1063 3.3974 1.1081 4.4485 1.7978 5.1411 1.7956 4.3097 5.1273
H12 2.6739 3.6948 2.9318 2.6725 2.1090 3.3801 1.1033 3.8609 1.7989 3.0866 4.3097 1.7956
H13 2.6823 3.6040 2.4161 3.3974 2.1063 4.4485 1.1081 5.1411 1.7978 4.3097 5.1273 1.7956
Maximum atom distance is 5.1659Å between atoms H8 and H9.
picture of Methane, dimethoxy-
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 O4 C6 112.948 C1 O5 C7 112.948
O4 C1 O5 114.160
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
H2 C1 H3 110.715 H2 C1 O4 111.230
H2 C1 O5 104.818 H3 C1 O4 104.818
H3 C1 O5 111.230 O4 C6 H8 106.712
O4 C6 H10 111.695 O4 C6 H11 111.169
O5 C7 H9 106.712 O5 C7 H12 111.695
O5 C7 H13 111.169 H8 C6 H10 109.542
H8 C6 H11 109.097 H9 C7 H12 109.542
H9 C7 H13 109.097 H10 C6 H11 108.581
H12 C7 H13 108.581

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