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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

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


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 1.3500 0.4177 0.0000   -1.3225 0.4982 0.0000
O2 0.0000 0.8452 0.0000   -0.5184 -0.6675 0.0000
C3 -0.9186 -0.0937 0.0000   0.7830 -0.4894 0.0000
O4 -0.7187 -1.2543 0.0000   1.3370 0.5498 0.0000
H5 1.9474 1.3172 0.0000   -2.3460 0.1541 0.0000
H6 1.5608 -0.1730 0.8815   -1.1266 1.0940 0.8815
H7 1.5608 -0.1730 -0.8815   -1.1266 1.0940 -0.8815
H8 -1.9083 0.3578 0.0000   1.2877 -1.4531 0.0000
Atom - Atom Distances (Å)
  C1 O2 C3 O4 H5 H6 H7 H8
C1 1.4161 2.3255 2.6599 1.0798 1.0819 1.0819 3.2589
O2 1.4161 1.3135 2.2191 2.0038 2.0615 2.0615 1.9696
C3 2.3255 1.3135 1.1776 3.1945 2.6326 2.6326 1.0879
O4 2.6599 2.2191 1.1776 3.7041 2.6725 2.6725 2.0035
H5 1.0798 2.0038 3.1945 3.7041 1.7740 1.7740 3.9733
H6 1.0819 2.0615 2.6326 2.6725 1.7740 1.7630 3.6185
H7 1.0819 2.0615 2.6326 2.6725 1.7740 1.7630 3.6185
H8 3.2589 1.9696 1.0879 2.0035 3.9733 3.6185 3.6185
Maximum atom distance is 3.9733Å 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 116.803 O2 C3 O4 125.856
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
O2 C1 H5 106.020 O2 C1 H6 110.521
O2 C1 H7 110.521 O2 C3 H8 109.848
O4 C3 H8 124.296 H5 C1 H6 110.308
H5 C1 H7 110.308 H6 C1 H7 109.135

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