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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

B97D3/aug-cc-pVDZ


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -2.1972 -0.2754 0.0000   -2.2140 -0.0438 0.0000
C2 -0.7095 -0.5753 0.0000   -0.7659 -0.4979 0.0000
O3 0.0000 0.7079 0.0000   0.0741 0.7040 0.0000
C4 1.3497 0.6310 0.0000   1.4084 0.4862 0.0000
O5 2.0122 -0.3868 0.0000   1.9606 -0.5954 0.0000
H6 -2.7574 -1.2247 0.0000   -2.8705 -0.9292 0.0000
H7 -2.4861 0.2976 0.8948   -2.4412 0.5564 0.8948
H8 -2.4861 0.2976 -0.8948   -2.4412 0.5564 -0.8948
H9 -0.3956 -1.1404 -0.8917   -0.5129 -1.0927 -0.8917
H10 -0.3956 -1.1404 0.8917   -0.5129 -1.0927 0.8917
H11 1.7649 1.6598 0.0000   1.9291 1.4659 0.0000
Atom - Atom Distances (Å)
  C1 C2 O3 C4 O5 H6 H7 H8 H9 H10 H11
C1 1.5176 2.4072 3.6609 4.2109 1.1022 1.1011 1.1011 2.1884 2.1884 4.4095
C2 1.5176 1.4663 2.3866 2.7282 2.1484 2.1723 2.1723 1.1013 1.1013 3.3345
O3 2.4072 1.4663 1.3519 2.2907 3.3672 2.6739 2.6739 2.0900 2.0900 2.0053
C4 3.6609 2.3866 1.3519 1.2144 4.5069 3.9529 3.9529 2.6418 2.6418 1.1095
O5 4.2109 2.7282 2.2907 1.2144 4.8426 4.6372 4.6372 2.6759 2.6759 2.0615
H6 1.1022 2.1484 3.3672 4.5069 4.8426 1.7865 1.7865 2.5259 2.5259 5.3639
H7 1.1011 2.1723 2.6739 3.9529 4.6372 1.7865 1.7896 3.1032 2.5374 4.5527
H8 1.1011 2.1723 2.6739 3.9529 4.6372 1.7865 1.7896 2.5374 3.1032 4.5527
H9 2.1884 1.1013 2.0900 2.6418 2.6759 2.5259 3.1032 2.5374 1.7833 3.6475
H10 2.1884 1.1013 2.0900 2.6418 2.6759 2.5259 2.5374 3.1032 1.7833 3.6475
H11 4.4095 3.3345 2.0053 1.1095 2.0615 5.3639 4.5527 4.5527 3.6475 3.6475
Maximum atom distance is 5.3639Å 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 107.542 C2 O3 C4 115.677
O3 C4 O5 126.322
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H9 112.384 C1 C2 H10 112.384
C2 C1 H6 109.148 C2 C1 H7 111.102
C2 C1 H8 111.102 O3 C2 H9 108.127
O3 C2 H10 108.127 O3 C4 H11 108.715
O5 C4 H11 124.963 H6 C1 H7 108.352
H6 C1 H8 108.352 H7 C1 H8 108.702
H9 C2 H10 108.115

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