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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

CID/6-311G*


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -2.1639 -0.2771 0.0000   2.1813 0.0338 0.0000
C2 -0.6836 -0.5692 0.0000   0.7429 0.4894 0.0000
O3 0.0000 0.6868 0.0000   -0.0767 -0.6825 0.0000
C4 1.3219 0.6269 0.0000   -1.3836 -0.4754 0.0000
O5 1.9741 -0.3660 0.0000   -1.9209 0.5841 0.0000
H6 -2.7268 -1.2074 0.0000   2.8446 0.8954 0.0000
H7 -2.4432 0.2936 0.8812   2.3951 -0.5646 0.8812
H8 -2.4432 0.2936 -0.8812   2.3951 -0.5646 -0.8812
H9 -0.3806 -1.1333 -0.8775   0.5048 1.0837 -0.8775
H10 -0.3806 -1.1333 0.8775   0.5048 1.0837 0.8775
H11 1.7356 1.6371 0.0000   -1.9075 -1.4331 0.0000
Atom - Atom Distances (Å)
  C1 C2 O3 C4 O5 H6 H7 H8 H9 H10 H11
C1 1.5088 2.3689 3.6011 4.1390 1.0874 1.0863 1.0863 2.1641 2.1641 4.3440
C2 1.5088 1.4300 2.3351 2.6655 2.1405 2.1487 2.1487 1.0863 1.0863 3.2742
O3 2.3689 1.4300 1.3232 2.2373 3.3201 2.6268 2.6268 2.0561 2.0561 1.9788
C4 3.6011 2.3351 1.3232 1.1879 4.4448 3.8811 3.8811 2.6013 2.6013 1.0917
O5 4.1390 2.6655 2.2373 1.1879 4.7756 4.5524 4.5524 2.6275 2.6275 2.0172
H6 1.0874 2.1405 3.3201 4.4448 4.7756 1.7635 1.7635 2.5060 2.5060 5.2919
H7 1.0863 2.1487 2.6268 3.8811 4.5524 1.7635 1.7623 3.0632 2.5080 4.4770
H8 1.0863 2.1487 2.6268 3.8811 4.5524 1.7635 1.7623 2.5080 3.0632 4.4770
H9 2.1641 1.0863 2.0561 2.6013 2.6275 2.5060 3.0632 2.5080 1.7551 3.5949
H10 2.1641 1.0863 2.0561 2.6013 2.6275 2.5060 2.5080 3.0632 1.7551 3.5949
H11 4.3440 3.2742 1.9788 1.0917 2.0172 5.2919 4.4770 4.4770 3.5949 3.5949
Maximum atom distance is 5.2919Å 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 107.395 C2 O3 C4 115.965
O3 C4 O5 125.898
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H9 111.976 C1 C2 H10 111.976
C2 C1 H6 110.011 C2 C1 H7 110.728
C2 C1 H8 110.728 O3 C2 H9 108.825
O3 C2 H10 108.825 O3 C4 H11 109.678
O5 C4 H11 124.424 H6 C1 H7 108.445
H6 C1 H8 108.445 H7 C1 H8 108.413
H9 C2 H10 107.768

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