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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

QCISD(T)=FULL/cc-pVDZ


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -2.1815 -0.2550 0.0000   2.1958 0.0486 0.0000
C2 -0.6918 -0.5577 0.0000   0.7412 0.4901 0.0000
O3 0.0000 0.7168 0.0000   -0.0674 -0.7136 0.0000
C4 1.3461 0.6130 0.0000   -1.3978 -0.4837 0.0000
O5 1.9782 -0.4196 0.0000   -1.9300 0.6039 0.0000
H6 -2.7563 -1.1985 0.0000   2.8568 0.9339 0.0000
H7 -2.4598 0.3266 0.8963   2.4181 -0.5566 0.8963
H8 -2.4598 0.3266 -0.8963   2.4181 -0.5566 -0.8963
H9 -0.3855 -1.1340 -0.8918   0.4905 1.0927 -0.8918
H10 -0.3855 -1.1340 0.8918   0.4905 1.0927 0.8918
H11 1.7840 1.6338 0.0000   -1.9298 -1.4587 0.0000
Atom - Atom Distances (Å)
  C1 C2 O3 C4 O5 H6 H7 H8 H9 H10 H11
C1 1.5201 2.3881 3.6328 4.1630 1.1049 1.1041 1.1041 2.1895 2.1895 4.3924
C2 1.5201 1.4501 2.3503 2.6736 2.1616 2.1705 2.1705 1.1051 1.1051 3.3064
O3 2.3881 1.4501 1.3501 2.2814 3.3564 2.6469 2.6469 2.0903 2.0903 2.0059
C4 3.6328 2.3503 1.3501 1.2108 4.4846 3.9205 3.9205 2.6165 2.6165 1.1107
O5 4.1630 2.6736 2.2814 1.2108 4.7982 4.5887 4.5887 2.6254 2.6254 2.0626
H6 1.1049 2.1616 3.3564 4.4846 4.7982 1.7937 1.7937 2.5338 2.5338 5.3513
H7 1.1041 2.1705 2.6469 3.9205 4.5887 1.7937 1.7925 3.1038 2.5370 4.5301
H8 1.1041 2.1705 2.6469 3.9205 4.5887 1.7937 1.7925 2.5370 3.1038 4.5301
H9 2.1895 1.1051 2.0903 2.6165 2.6254 2.5338 3.1038 2.5370 1.7836 3.6281
H10 2.1895 1.1051 2.0903 2.6165 2.6254 2.5338 2.5370 3.1038 1.7836 3.6281
H11 4.3924 3.3064 2.0059 1.1107 2.0626 5.3513 4.5301 4.5301 3.6281 3.6281
Maximum atom distance is 5.3513Å 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 107.007 C2 O3 C4 114.089
O3 C4 O5 125.878
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H9 112.055 C1 C2 H10 112.055
C2 C1 H6 109.861 C2 C1 H7 110.603
C2 C1 H8 110.603 O3 C2 H9 109.032
O3 C2 H10 109.032 O3 C4 H11 108.814
O5 C4 H11 125.308 H6 C1 H7 108.587
H6 C1 H8 108.587 H7 C1 H8 108.542
H9 C2 H10 107.600

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