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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

MP3/6-31G*


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -2.1739 -0.2611 0.0000   -2.1891 -0.0453 0.0000
C2 -0.6909 -0.5653 0.0000   -0.7433 -0.4943 0.0000
O3 0.0000 0.7038 0.0000   0.0695 0.7004 0.0000
C4 1.3359 0.6205 0.0000   1.3906 0.4857 0.0000
O5 1.9771 -0.3993 0.0000   1.9280 -0.5924 0.0000
H6 -2.7441 -1.1949 0.0000   -2.8486 -0.9183 0.0000
H7 -2.4485 0.3150 0.8874   -2.4055 0.5550 0.8874
H8 -2.4485 0.3150 -0.8874   -2.4055 0.5550 -0.8874
H9 -0.3859 -1.1328 -0.8838   -0.4958 -1.0892 -0.8838
H10 -0.3859 -1.1328 0.8838   -0.4958 -1.0892 0.8838
H11 1.7694 1.6290 0.0000   1.9215 1.4465 0.0000
Atom - Atom Distances (Å)
  C1 C2 O3 C4 O5 H6 H7 H8 H9 H10 H11
C1 1.5139 2.3784 3.6189 4.1533 1.0942 1.0930 1.0930 2.1767 2.1767 4.3729
C2 1.5139 1.4450 2.3482 2.6731 2.1476 2.1568 2.1568 1.0937 1.0937 3.2967
O3 2.3784 1.4450 1.3385 2.2640 3.3370 2.6332 2.6332 2.0744 2.0744 1.9967
C4 3.6189 2.3482 1.3385 1.2046 4.4657 3.8991 3.8991 2.6115 2.6115 1.0977
O5 4.1533 2.6731 2.2640 1.2046 4.7878 4.5698 4.5698 2.6273 2.6273 2.0389
H6 1.0942 2.1476 3.3370 4.4657 4.7878 1.7761 1.7761 2.5191 2.5191 5.3242
H7 1.0930 2.1568 2.6332 3.8991 4.5698 1.7761 1.7748 3.0802 2.5200 4.5061
H8 1.0930 2.1568 2.6332 3.8991 4.5698 1.7761 1.7748 2.5200 3.0802 4.5061
H9 2.1767 1.0937 2.0744 2.6115 2.6273 2.5191 3.0802 2.5200 1.7676 3.6131
H10 2.1767 1.0937 2.0744 2.6115 2.6273 2.5191 2.5200 3.0802 1.7676 3.6131
H11 4.3729 3.2967 1.9967 1.0977 2.0389 5.3242 4.5061 4.5061 3.6131 3.6131
Maximum atom distance is 5.3242Å 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 106.971 C2 O3 C4 114.995
O3 C4 O5 125.725
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H9 112.173 C1 C2 H10 112.173
C2 C1 H6 109.816 C2 C1 H7 110.611
C2 C1 H8 110.611 O3 C2 H9 108.810
O3 C2 H10 108.810 O3 C4 H11 109.692
O5 C4 H11 124.583 H6 C1 H7 108.594
H6 C1 H8 108.594 H7 C1 H8 108.557
H9 C2 H10 107.819

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