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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

B3PW91/cc-pVDZ


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -2.1755 -0.2738 0.0000   -2.1922 -0.0460 0.0000
C2 -0.6938 -0.5644 0.0000   -0.7487 -0.4892 0.0000
O3 0.0000 0.7019 0.0000   0.0730 0.6981 0.0000
C4 1.3363 0.6256 0.0000   1.3941 0.4832 0.0000
O5 1.9852 -0.3879 0.0000   1.9341 -0.5923 0.0000
H6 -2.7417 -1.2176 0.0000   -2.8535 -0.9258 0.0000
H7 -2.4648 0.3021 0.8919   -2.4200 0.5569 0.8919
H8 -2.4648 0.3021 -0.8919   -2.4200 0.5569 -0.8919
H9 -0.3820 -1.1383 -0.8872   -0.4983 -1.0924 -0.8872
H10 -0.3820 -1.1383 0.8872   -0.4983 -1.0924 0.8872
H11 1.7518 1.6544 0.0000   1.9144 1.4632 0.0000
Atom - Atom Distances (Å)
  C1 C2 O3 C4 O5 H6 H7 H8 H9 H10 H11
C1 1.5099 2.3843 3.6251 4.1623 1.1006 1.1004 1.1004 2.1797 2.1797 4.3751
C2 1.5099 1.4439 2.3531 2.6848 2.1495 2.1640 2.1640 1.1017 1.1017 3.3021
O3 2.3843 1.4439 1.3384 2.2646 3.3468 2.6515 2.6515 2.0782 2.0782 1.9940
C4 3.6251 2.3531 1.3384 1.2034 4.4751 3.9177 3.9177 2.6173 2.6173 1.1095
O5 4.1623 2.6848 2.2646 1.2034 4.7991 4.5906 4.5906 2.6370 2.6370 2.0556
H6 1.1006 2.1495 3.3468 4.4751 4.7991 1.7837 1.7837 2.5222 2.5222 5.3329
H7 1.1004 2.1640 2.6515 3.9177 4.5906 1.7837 1.7837 3.0948 2.5324 4.5170
H8 1.1004 2.1640 2.6515 3.9177 4.5906 1.7837 1.7837 2.5324 3.0948 4.5170
H9 2.1797 1.1017 2.0782 2.6173 2.6370 2.5222 3.0948 2.5324 1.7744 3.6247
H10 2.1797 1.1017 2.0782 2.6173 2.6370 2.5222 2.5324 3.0948 1.7744 3.6247
H11 4.3751 3.3021 1.9940 1.1095 2.0556 5.3329 4.5170 4.5170 3.6247 3.6247
Maximum atom distance is 5.3329Å 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 107.622 C2 O3 C4 115.451
O3 C4 O5 125.900
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H9 112.211 C1 C2 H10 112.211
C2 C1 H6 109.862 C2 C1 H7 111.021
C2 C1 H8 111.021 O3 C2 H9 108.710
O3 C2 H10 108.710 O3 C4 H11 108.725
O5 C4 H11 125.375 H6 C1 H7 108.277
H6 C1 H8 108.277 H7 C1 H8 108.292
H9 C2 H10 107.285

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