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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

HSEh1PBE/6-31G*


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 1.3501 0.4052 0.0000   -1.3089 0.5234 0.0000
O2 0.0000 0.8736 0.0000   -0.5438 -0.6837 0.0000
C3 -0.9255 -0.0875 0.0000   0.7788 -0.5076 0.0000
O4 -0.7110 -1.2711 0.0000   1.3477 0.5522 0.0000
H5 1.9729 1.2992 0.0000   -2.3528 0.2114 0.0000
H6 1.5458 -0.1995 0.8891   -1.0856 1.1184 0.8891
H7 1.5458 -0.1995 -0.8891   -1.0856 1.1184 -0.8891
H8 -1.9243 0.3741 0.0000   1.2731 -1.4906 0.0000
Atom - Atom Distances (Å)
  C1 O2 C3 O4 H5 H6 H7 H8
C1 1.4291 2.3284 2.6568 1.0895 1.0930 1.0930 3.2745
O2 1.4291 1.3343 2.2595 2.0183 2.0812 2.0812 1.9880
C3 2.3284 1.3343 1.2028 3.2131 2.6288 2.6288 1.1003
O4 2.6568 2.2595 1.2028 3.7162 2.6518 2.6518 2.0441
H5 1.0895 2.0183 3.2131 3.7162 1.7942 1.7942 4.0055
H6 1.0930 2.0812 2.6288 2.6518 1.7942 1.7783 3.6278
H7 1.0930 2.0812 2.6288 2.6518 1.7942 1.7783 3.6278
H8 3.2745 1.9880 1.1003 2.0441 4.0055 3.6278 3.6278
Maximum atom distance is 4.0055Å 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 114.788 O2 C3 O4 125.810
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
O2 C1 H5 105.731 O2 C1 H6 110.515
O2 C1 H7 110.515 O2 C3 H8 109.113
O4 C3 H8 125.077 H5 C1 H6 110.590
H5 C1 H7 110.590 H6 C1 H7 108.882

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