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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

CCD/aug-cc-pVDZ


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -2.1857 -0.2699 0.0000   2.2017 0.0527 0.0000
C2 -0.6930 -0.5671 0.0000   0.7457 0.4959 0.0000
O3 0.0000 0.7088 0.0000   -0.0700 -0.7053 0.0000
C4 1.3423 0.6258 0.0000   -1.3975 -0.4901 0.0000
O5 1.9872 -0.3960 0.0000   -1.9384 0.5903 0.0000
H6 -2.7490 -1.2180 0.0000   2.8559 0.9405 0.0000
H7 -2.4694 0.3064 0.8954   2.4271 -0.5488 0.8954
H8 -2.4694 0.3064 -0.8954   2.4271 -0.5488 -0.8954
H9 -0.3843 -1.1358 -0.8920   0.4946 1.0923 -0.8920
H10 -0.3843 -1.1358 0.8920   0.4946 1.0923 0.8920
H11 1.7773 1.6417 0.0000   -1.9308 -1.4581 0.0000
Atom - Atom Distances (Å)
  C1 C2 O3 C4 O5 H6 H7 H8 H9 H10 H11
C1 1.5220 2.3948 3.6399 4.1749 1.1028 1.1020 1.1020 2.1887 2.1887 4.4000
C2 1.5220 1.4520 2.3591 2.6857 2.1566 2.1727 2.1727 1.1020 1.1020 3.3138
O3 2.3948 1.4520 1.3449 2.2737 3.3571 2.6574 2.6574 2.0847 2.0847 2.0073
C4 3.6399 2.3591 1.3449 1.2083 4.4876 3.9285 3.9285 2.6229 2.6229 1.1052
O5 4.1749 2.6857 2.2737 1.2083 4.8071 4.5997 4.5997 2.6395 2.6395 2.0485
H6 1.1028 2.1566 3.3571 4.4876 4.8071 1.7899 1.7899 2.5287 2.5287 5.3541
H7 1.1020 2.1727 2.6574 3.9285 4.5997 1.7899 1.7909 3.1020 2.5353 4.5409
H8 1.1020 2.1727 2.6574 3.9285 4.5997 1.7899 1.7909 2.5353 3.1020 4.5409
H9 2.1887 1.1020 2.0847 2.6229 2.6395 2.5287 3.1020 2.5353 1.7840 3.6308
H10 2.1887 1.1020 2.0847 2.6229 2.6395 2.5287 2.5353 3.1020 1.7840 3.6308
H11 4.4000 3.3138 2.0073 1.1052 2.0485 5.3541 4.5409 4.5409 3.6308 3.6308
Maximum atom distance is 5.3541Å 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 107.248 C2 O3 C4 114.970
O3 C4 O5 125.800
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H9 112.059 C1 C2 H10 112.059
C2 C1 H6 109.456 C2 C1 H7 110.771
C2 C1 H8 110.771 O3 C2 H9 108.648
O3 C2 H10 108.648 O3 C4 H11 109.642
O5 C4 H11 124.558 H6 C1 H7 108.545
H6 C1 H8 108.545 H7 C1 H8 108.694
H9 C2 H10 108.082

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