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Geometry for HCOOC2H5 (Ethyl formate) 1A' CS trans

1910171554
InChI=1S/C3H6O2/c1-2-5-3-4/h3H,2H2,1H3 INChIKey=WBJINCZRORDGAQ-UHFFFAOYSA-N

B3LYP/3-21G


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -2.2010 -0.2475 0.0000   -2.2145 -0.0362 0.0000
C2 -0.7168 -0.5932 0.0000   -0.7702 -0.5220 0.0000
O3 0.0000 0.7139 0.0000   0.0682 0.7106 0.0000
C4 1.3679 0.6304 0.0000   1.4219 0.4969 0.0000
O5 2.0077 -0.4118 0.0000   1.9592 -0.6016 0.0000
H6 -2.8007 -1.1633 0.0000   -2.8990 -0.8906 0.0000
H7 -2.4490 0.3404 0.8880   -2.4054 0.5726 0.8880
H8 -2.4490 0.3404 -0.8880   -2.4054 0.5726 -0.8880
H9 -0.4188 -1.1597 -0.8865   -0.5276 -1.1144 -0.8865
H10 -0.4188 -1.1597 0.8865   -0.5276 -1.1144 0.8865
H11 1.7739 1.6474 0.0000   1.9231 1.4705 0.0000
Atom - Atom Distances (Å)
  C1 C2 O3 C4 O5 H6 H7 H8 H9 H10 H11
C1 1.5239 2.4018 3.6753 4.2119 1.0948 1.0934 1.0934 2.1896 2.1896 4.4034
C2 1.5239 1.4907 2.4173 2.7306 2.1605 2.1588 2.1588 1.0935 1.0935 3.3502
O3 2.4018 1.4907 1.3705 2.3018 3.3716 2.6317 2.6317 2.1146 2.1146 2.0045
C4 3.6753 2.4173 1.3705 1.2229 4.5381 3.9296 3.9296 2.6801 2.6801 1.0951
O5 4.2119 2.7306 2.3018 1.2229 4.8668 4.6062 4.6062 2.6895 2.6895 2.0724
H6 1.0948 2.1605 3.3716 4.5381 4.8668 1.7814 1.7814 2.5415 2.5415 5.3691
H7 1.0934 2.1588 2.6317 3.9296 4.6062 1.7814 1.7759 3.0856 2.5243 4.5089
H8 1.0934 2.1588 2.6317 3.9296 4.6062 1.7814 1.7759 2.5243 3.0856 4.5089
H9 2.1896 1.0935 2.1146 2.6801 2.6895 2.5415 3.0856 2.5243 1.7730 3.6707
H10 2.1896 1.0935 2.1146 2.6801 2.6895 2.5415 2.5243 3.0856 1.7730 3.6707
H11 4.4034 3.3502 2.0045 1.0951 2.0724 5.3691 4.5089 4.5089 3.6707 3.6707
Maximum atom distance is 5.3691Å between atoms H6 and H11.
picture of Ethyl formate
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 O3 105.629 C2 O3 C4 115.249
O3 C4 O5 125.038
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H9 112.517 C1 C2 H10 112.517
C2 C1 H6 110.103 C2 C1 H7 110.055
C2 C1 H8 110.055 O3 C2 H9 108.858
O3 C2 H10 108.858 O3 C4 H11 108.268
O5 C4 H11 126.694 H6 C1 H7 108.995
H6 C1 H8 108.995 H7 C1 H8 108.604
H9 C2 H10 108.336

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