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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

HF/CEP-31G*


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -2.1844 -0.2894 0.0000   -2.2032 -0.0305 0.0000
C2 -0.6856 -0.5858 0.0000   -0.7498 -0.5011 0.0000
O3 0.0000 0.6797 0.0000   0.0799 0.6750 0.0000
C4 1.3234 0.6440 0.0000   1.3899 0.4839 0.0000
O5 1.9986 -0.3441 0.0000   1.9442 -0.5768 0.0000
H6 -2.7427 -1.2274 0.0000   -2.8680 -0.8963 0.0000
H7 -2.4633 0.2822 0.8856   -2.4130 0.5700 0.8856
H8 -2.4633 0.2822 -0.8856   -2.4130 0.5700 -0.8856
H9 -0.3835 -1.1463 -0.8815   -0.5157 -1.0932 -0.8815
H10 -0.3835 -1.1463 0.8815   -0.5157 -1.0932 0.8815
H11 1.7272 1.6579 0.0000   1.9102 1.4432 0.0000
Atom - Atom Distances (Å)
  C1 C2 O3 C4 O5 H6 H7 H8 H9 H10 H11
C1 1.5278 2.3897 3.6298 4.1833 1.0916 1.0903 1.0903 2.1804 2.1804 4.3695
C2 1.5278 1.4393 2.3555 2.6951 2.1548 2.1675 2.1675 1.0874 1.0874 3.2948
O3 2.3897 1.4393 1.3239 2.2455 3.3406 2.6477 2.6477 2.0635 2.0635 1.9850
C4 3.6298 2.3555 1.3239 1.1968 4.4761 3.9057 3.9057 2.6259 2.6259 1.0913
O5 4.1833 2.6951 2.2455 1.1968 4.8228 4.5918 4.5918 2.6636 2.6636 2.0203
H6 1.0916 2.1548 3.3406 4.4761 4.8228 1.7724 1.7724 2.5198 2.5198 5.3202
H7 1.0903 2.1675 2.6477 3.9057 4.5918 1.7724 1.7711 3.0804 2.5231 4.4986
H8 1.0903 2.1675 2.6477 3.9057 4.5918 1.7724 1.7711 2.5231 3.0804 4.4986
H9 2.1804 1.0874 2.0635 2.6259 2.6636 2.5198 3.0804 2.5231 1.7630 3.6187
H10 2.1804 1.0874 2.0635 2.6259 2.6636 2.5198 2.5231 3.0804 1.7630 3.6187
H11 4.3695 3.2948 1.9850 1.0913 2.0203 5.3202 4.4986 4.4986 3.6187 3.6187
Maximum atom distance is 5.3202Å 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 107.258 C2 O3 C4 116.901
O3 C4 O5 125.892
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H9 111.874 C1 C2 H10 111.874
C2 C1 H6 109.573 C2 C1 H7 110.653
C2 C1 H8 110.653 O3 C2 H9 108.713
O3 C2 H10 108.713 O3 C4 H11 110.171
O5 C4 H11 123.937 H6 C1 H7 108.641
H6 C1 H8 108.641 H7 C1 H8 108.627
H9 C2 H10 108.321

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