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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

MP2/Def2TZVPP


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 1.3497 0.4032 0.0000   -1.3074 0.5244 0.0000
O2 0.0000 0.8759 0.0000   -0.5451 -0.6856 0.0000
C3 -0.9233 -0.0868 0.0000   0.7767 -0.5067 0.0000
O4 -0.7124 -1.2715 0.0000   1.3489 0.5519 0.0000
H5 1.9724 1.2892 0.0000   -2.3462 0.2185 0.0000
H6 1.5422 -0.1978 0.8846   -1.0841 1.1146 0.8846
H7 1.5422 -0.1978 -0.8846   -1.0841 1.1146 -0.8846
H8 -1.9167 0.3729 0.0000   1.2682 -1.4847 0.0000
Atom - Atom Distances (Å)
  C1 O2 C3 O4 H5 H6 H7 H8
C1 1.4301 2.3252 2.6565 1.0829 1.0867 1.0867 3.2665
O2 1.4301 1.3338 2.2625 2.0152 2.0770 2.0770 1.9816
C3 2.3252 1.3338 1.2034 3.2059 2.6217 2.6217 1.0946
O4 2.6565 2.2625 1.2034 3.7101 2.6493 2.6493 2.0382
H5 1.0829 2.0152 3.2059 3.7101 1.7829 1.7829 3.9955
H6 1.0867 2.0770 2.6217 2.6493 1.7829 1.7693 3.6156
H7 1.0867 2.0770 2.6217 2.6493 1.7829 1.7693 3.6156
H8 3.2665 1.9816 1.0946 2.0382 3.9955 3.6156 3.6156
Maximum atom distance is 3.9955Å 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 114.505 O2 C3 O4 126.102
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
O2 C1 H5 105.802 O2 C1 H6 110.487
O2 C1 H7 110.487 O2 C3 H8 108.975
O4 C3 H8 124.923 H5 C1 H6 110.524
H5 C1 H7 110.524 H6 C1 H7 108.995

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