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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=FULL/aug-cc-pVTZ


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 1.3464 0.4010 0.0000   1.3032 -0.5245 0.0000
O2 0.0000 0.8742 0.0000   0.5443 0.6841 0.0000
C3 -0.9210 -0.0855 0.0000   -0.7740 0.5065 0.0000
O4 -0.7101 -1.2684 0.0000   -1.3454 -0.5504 0.0000
H5 1.9698 1.2849 0.0000   2.3414 -0.2210 0.0000
H6 1.5349 -0.1992 0.8843   1.0771 -1.1116 0.8843
H7 1.5349 -0.1992 -0.8843   1.0771 -1.1116 -0.8843
H8 -1.9108 0.3741 0.0000   -1.2623 1.4825 0.0000
Atom - Atom Distances (Å)
  C1 O2 C3 O4 H5 H6 H7 H8
C1 1.4271 2.3189 2.6487 1.0816 1.0852 1.0852 3.2572
O2 1.4271 1.3302 2.2573 2.0121 2.0713 2.0713 1.9751
C3 2.3189 1.3302 1.2015 3.1992 2.6127 2.6127 1.0913
O4 2.6487 2.2573 1.2015 3.7015 2.6392 2.6392 2.0346
H5 1.0816 2.0121 3.1992 3.7015 1.7814 1.7814 3.9860
H6 1.0852 2.0713 2.6127 2.6392 1.7814 1.7685 3.6033
H7 1.0852 2.0713 2.6127 2.6392 1.7814 1.7685 3.6033
H8 3.2572 1.9751 1.0913 2.0346 3.9860 3.6033 3.6033
Maximum atom distance is 3.9860Å 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 114.450 O2 C3 O4 126.074
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
O2 C1 H5 105.827 O2 C1 H6 110.325
O2 C1 H7 110.325 O2 C3 H8 108.907
O4 C3 H8 125.018 H5 C1 H6 110.595
H5 C1 H7 110.595 H6 C1 H7 109.143

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