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Geometry for CH3OCHO (methyl formate) 1A' CS

1910171554
InChI=1S/C2H4O2/c1-4-2-3/h2H,1H3 INChIKey=TZIHFWKZFHZASV-UHFFFAOYSA-N

M06-2X/3-21G*


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 1.3821 0.3915 0.0000   1.3335 -0.5341 0.0000
O2 0.0000 0.8911 0.0000   0.5442 0.7057 0.0000
C3 -0.9562 -0.0819 0.0000   -0.8072 0.5191 0.0000
O4 -0.7185 -1.2772 0.0000   -1.3489 -0.5726 0.0000
H5 2.0050 1.2821 0.0000   2.3707 -0.2092 0.0000
H6 1.5650 -0.2179 0.8876   1.1063 -1.1283 0.8876
H7 1.5650 -0.2179 -0.8876   1.1063 -1.1283 -0.8876
H8 -1.9427 0.3846 0.0000   -1.3035 1.4910 0.0000
Atom - Atom Distances (Å)
  C1 O2 C3 O4 H5 H6 H7 H8
C1 1.4696 2.3857 2.6827 1.0869 1.0921 1.0921 3.3249
O2 1.4696 1.3642 2.2842 2.0428 2.1136 2.1136 2.0077
C3 2.3857 1.3642 1.2187 3.2603 2.6764 2.6764 1.0913
O4 2.6827 2.2842 1.2187 3.7373 2.6692 2.6692 2.0641
H5 1.0869 2.0428 3.2603 3.7373 1.7976 1.7976 4.0485
H6 1.0921 2.1136 2.6764 2.6692 1.7976 1.7752 3.6682
H7 1.0921 2.1136 2.6764 2.6692 1.7976 1.7752 3.6682
H8 3.3249 2.0077 1.0913 2.0641 4.0485 3.6682 3.6682
Maximum atom distance is 4.0485Å between atoms H5 and H8.
picture of methyl formate
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 O2 C3 114.625 O2 C3 O4 124.249
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
O2 C1 H5 105.092 O2 C1 H6 110.319
O2 C1 H7 110.319 O2 C3 H8 109.193
O4 C3 H8 126.558 H5 C1 H6 111.176
H5 C1 H7 111.176 H6 C1 H7 108.737

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