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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

mPW1PW91/aug-cc-pVDZ


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 1.3565 0.4085 0.0000   -1.3191 0.5168 0.0000
O2 0.0000 0.8711 0.0000   -0.5381 -0.6850 0.0000
C3 -0.9286 -0.0883 0.0000   0.7847 -0.5042 0.0000
O4 -0.7144 -1.2724 0.0000   1.3478 0.5591 0.0000
H5 1.9742 1.3089 0.0000   -2.3610 0.1903 0.0000
H6 1.5523 -0.1956 0.8925   -1.0998 1.1128 0.8925
H7 1.5523 -0.1956 -0.8925   -1.0998 1.1128 -0.8925
H8 -1.9310 0.3712 0.0000   1.2891 -1.4848 0.0000
Atom - Atom Distances (Å)
  C1 O2 C3 O4 H5 H6 H7 H8
C1 1.4332 2.3385 2.6673 1.0919 1.0954 1.0954 3.2877
O2 1.4332 1.3352 2.2594 2.0221 2.0842 2.0842 1.9946
C3 2.3385 1.3352 1.2032 3.2215 2.6387 2.6387 1.1027
O4 2.6673 2.2594 1.2032 3.7271 2.6635 2.6635 2.0448
H5 1.0919 2.0221 3.2215 3.7271 1.7995 1.7995 4.0161
H6 1.0954 2.0842 2.6387 2.6635 1.7995 1.7850 3.6402
H7 1.0954 2.0842 2.6387 2.6635 1.7995 1.7850 3.6402
H8 3.2877 1.9946 1.1027 2.0448 4.0161 3.6402 3.6402
Maximum atom distance is 4.0161Å 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 115.236 O2 C3 O4 125.685
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
O2 C1 H5 105.620 O2 C1 H6 110.312
O2 C1 H7 110.312 O2 C3 H8 109.437
O4 C3 H8 124.878 H5 C1 H6 110.715
H5 C1 H7 110.715 H6 C1 H7 109.134

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