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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

BLYP/6-31G(2df,p)


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -2.2032 -0.2745 0.0000   2.2200 0.0292 0.0000
C2 -0.7073 -0.5755 0.0000   0.7666 0.4937 0.0000
O3 0.0000 0.7097 0.0000   -0.0785 -0.7053 0.0000
C4 1.3542 0.6288 0.0000   -1.4154 -0.4752 0.0000
O5 2.0149 -0.3881 0.0000   -1.9596 0.6086 0.0000
H6 -2.7706 -1.2181 0.0000   2.8883 0.9042 0.0000
H7 -2.4900 0.3019 0.8923   2.4413 -0.5754 0.8923
H8 -2.4900 0.3019 -0.8923   2.4413 -0.5754 -0.8923
H9 -0.3950 -1.1463 -0.8886   0.5194 1.0956 -0.8886
H10 -0.3950 -1.1463 0.8886   0.5194 1.0956 0.8886
H11 1.7594 1.6614 0.0000   -1.9323 -1.4567 0.0000
Atom - Atom Distances (Å)
  C1 C2 O3 C4 O5 H6 H7 H8 H9 H10 H11
C1 1.5258 2.4130 3.6703 4.2196 1.1010 1.1003 1.1003 2.1952 2.1952 4.4102
C2 1.5258 1.4669 2.3875 2.7286 2.1610 2.1781 2.1781 1.1013 1.1013 3.3299
O3 2.4130 1.4669 1.3566 2.2945 3.3753 2.6763 2.6763 2.0953 2.0953 2.0003
C4 3.6703 2.3875 1.3566 1.2127 4.5194 3.9599 3.9599 2.6458 2.6458 1.1093
O5 4.2196 2.7286 2.2945 1.2127 4.8569 4.6439 4.6439 2.6780 2.6780 2.0654
H6 1.1010 2.1610 3.3753 4.5194 4.8569 1.7847 1.7847 2.5373 2.5373 5.3677
H7 1.1003 2.1781 2.6763 3.9599 4.6439 1.7847 1.7846 3.1076 2.5468 4.5499
H8 1.1003 2.1781 2.6763 3.9599 4.6439 1.7847 1.7846 2.5468 3.1076 4.5499
H9 2.1952 1.1013 2.0953 2.6458 2.6780 2.5373 3.1076 2.5468 1.7771 3.6489
H10 2.1952 1.1013 2.0953 2.6458 2.6780 2.5373 2.5468 3.1076 1.7771 3.6489
H11 4.4102 3.3299 2.0003 1.1093 2.0654 5.3677 4.5499 4.5499 3.6489 3.6489
Maximum atom distance is 5.3677Å 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 107.452 C2 O3 C4 115.409
O3 C4 O5 126.428
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H9 112.347 C1 C2 H10 112.347
C2 C1 H6 109.647 C2 C1 H7 111.031
C2 C1 H8 111.031 O3 C2 H9 108.502
O3 C2 H10 108.502 O3 C4 H11 108.008
O5 C4 H11 125.565 H6 C1 H7 108.337
H6 C1 H8 108.337 H7 C1 H8 108.374
H9 C2 H10 107.574

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