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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/TZVP


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -2.1745 -0.2852 0.0000   -2.1928 -0.0389 0.0000
C2 -0.6929 -0.5719 0.0000   -0.7528 -0.4903 0.0000
O3 0.0000 0.6911 0.0000   0.0777 0.6867 0.0000
C4 1.3292 0.6347 0.0000   1.3921 0.4813 0.0000
O5 1.9898 -0.3637 0.0000   1.9363 -0.5851 0.0000
H6 -2.7270 -1.2261 0.0000   -2.8476 -0.9118 0.0000
H7 -2.4618 0.2824 0.8856   -2.4144 0.5574 0.8856
H8 -2.4618 0.2824 -0.8856   -2.4144 0.5574 -0.8856
H9 -0.3887 -1.1386 -0.8819   -0.5143 -1.0877 -0.8819
H10 -0.3887 -1.1386 0.8819   -0.5143 -1.0877 0.8819
H11 1.7384 1.6534 0.0000   1.9133 1.4474 0.0000
Atom - Atom Distances (Å)
  C1 C2 O3 C4 O5 H6 H7 H8 H9 H10 H11
C1 1.5091 2.3836 3.6224 4.1651 1.0912 1.0904 1.0904 2.1668 2.1668 4.3668
C2 1.5091 1.4405 2.3547 2.6908 2.1368 2.1548 2.1548 1.0915 1.0915 3.2959
O3 2.3836 1.4405 1.3304 2.2521 3.3335 2.6480 2.6480 2.0680 2.0680 1.9870
C4 3.6224 2.3547 1.3304 1.1972 4.4627 3.9090 3.9090 2.6218 2.6218 1.0978
O5 4.1651 2.6908 2.2521 1.1972 4.7951 4.5846 4.5846 2.6525 2.6525 2.0326
H6 1.0912 2.1368 3.3335 4.4627 4.7951 1.7693 1.7693 2.5006 2.5006 5.3134
H7 1.0904 2.1548 2.6480 3.9090 4.5846 1.7693 1.7712 3.0726 2.5133 4.5062
H8 1.0904 2.1548 2.6480 3.9090 4.5846 1.7693 1.7712 2.5133 3.0726 4.5062
H9 2.1668 1.0915 2.0680 2.6218 2.6525 2.5006 3.0726 2.5133 1.7637 3.6191
H10 2.1668 1.0915 2.0680 2.6218 2.6525 2.5006 2.5133 3.0726 1.7637 3.6191
H11 4.3668 3.2959 1.9870 1.0978 2.0326 5.3134 4.5062 4.5062 3.6191 3.6191
Maximum atom distance is 5.3134Å 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 107.800 C2 O3 C4 116.323
O3 C4 O5 125.920
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H9 111.851 C1 C2 H10 111.851
C2 C1 H6 109.472 C2 C1 H7 110.950
C2 C1 H8 110.950 O3 C2 H9 108.737
O3 C2 H10 108.737 O3 C4 H11 109.461
O5 C4 H11 124.619 H6 C1 H7 108.388
H6 C1 H8 108.388 H7 C1 H8 108.619
H9 C2 H10 107.787

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