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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

wB97X-D/cc-pVDZ


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -2.1733 -0.2758 0.0000   -2.1903 -0.0443 0.0000
C2 -0.6898 -0.5647 0.0000   -0.7457 -0.4886 0.0000
O3 0.0000 0.6986 0.0000   0.0739 0.6947 0.0000
C4 1.3330 0.6277 0.0000   1.3919 0.4831 0.0000
O5 1.9812 -0.3834 0.0000   1.9295 -0.5908 0.0000
H6 -2.7358 -1.2208 0.0000   -2.8496 -0.9245 0.0000
H7 -2.4606 0.2994 0.8922   -2.4151 0.5580 0.8922
H8 -2.4606 0.2994 -0.8922   -2.4151 0.5580 -0.8922
H9 -0.3809 -1.1384 -0.8875   -0.4992 -1.0917 -0.8875
H10 -0.3809 -1.1384 0.8875   -0.4992 -1.0917 0.8875
H11 1.7496 1.6541 0.0000   1.9147 1.4597 0.0000
Atom - Atom Distances (Å)
  C1 C2 O3 C4 O5 H6 H7 H8 H9 H10 H11
C1 1.5114 2.3817 3.6208 4.1559 1.0997 1.0997 1.0997 2.1781 2.1781 4.3719
C2 1.5114 1.4394 2.3481 2.6771 2.1487 2.1630 2.1630 1.1010 1.1010 3.2975
O3 2.3817 1.4394 1.3349 2.2574 3.3420 2.6476 2.6476 2.0754 2.0754 1.9935
C4 3.6208 2.3481 1.3349 1.2010 4.4690 3.9109 3.9109 2.6161 2.6161 1.1077
O5 4.1559 2.6771 2.2574 1.2010 4.7908 4.5817 4.5817 2.6339 2.6339 2.0506
H6 1.0997 2.1487 3.3420 4.4690 4.7908 1.7839 1.7839 2.5180 2.5180 5.3276
H7 1.0997 2.1630 2.6476 3.9109 4.5817 1.7839 1.7843 3.0918 2.5283 4.5119
H8 1.0997 2.1630 2.6476 3.9109 4.5817 1.7839 1.7843 2.5283 3.0918 4.5119
H9 2.1781 1.1010 2.0754 2.6161 2.6339 2.5180 3.0918 2.5283 1.7750 3.6228
H10 2.1781 1.1010 2.0754 2.6161 2.6339 2.5180 2.5283 3.0918 1.7750 3.6228
H11 4.3719 3.2975 1.9935 1.1077 2.0506 5.3276 4.5119 4.5119 3.6228 3.6228
Maximum atom distance is 5.3276Å 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 107.615 C2 O3 C4 115.590
O3 C4 O5 125.709
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H9 112.022 C1 C2 H10 112.022
C2 C1 H6 109.747 C2 C1 H7 110.882
C2 C1 H8 110.882 O3 C2 H9 108.837
O3 C2 H10 108.837 O3 C4 H11 109.043
O5 C4 H11 125.247 H6 C1 H7 108.406
H6 C1 H8 108.406 H7 C1 H8 108.443
H9 C2 H10 107.436

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