return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry

Geometry for HCOOC2H5 (Ethyl formate) 1A' CS trans

1910171554
InChI=1S/C3H6O2/c1-2-5-3-4/h3H,2H2,1H3 INChIKey=WBJINCZRORDGAQ-UHFFFAOYSA-N

B3LYP/CEP-121G


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -2.2320 -0.2616 0.0000   2.2471 0.0266 0.0000
C2 -0.7390 -0.6021 0.0000   0.7980 0.5215 0.0000
O3 0.0000 0.7017 0.0000   -0.0734 -0.6978 0.0000
C4 1.3778 0.6512 0.0000   -1.4383 -0.5034 0.0000
O5 2.0578 -0.3914 0.0000   -2.0055 0.6046 0.0000
H6 -2.8213 -1.1881 0.0000   2.9302 0.8863 0.0000
H7 -2.4993 0.3204 0.8892   2.4521 -0.5802 0.8892
H8 -2.4993 0.3204 -0.8892   2.4521 -0.5802 -0.8892
H9 -0.4332 -1.1649 -0.8899   0.5527 1.1132 -0.8899
H10 -0.4332 -1.1649 0.8899   0.5527 1.1132 0.8899
H11 1.7835 1.6707 0.0000   -1.9485 -1.4749 0.0000
Atom - Atom Distances (Å)
  C1 C2 O3 C4 O5 H6 H7 H8 H9 H10 H11
C1 1.5313 2.4310 3.7233 4.2917 1.0980 1.0959 1.0959 2.2008 2.2008 4.4562
C2 1.5313 1.4987 2.4600 2.8048 2.1632 2.1773 2.1773 1.0965 1.0965 3.3954
O3 2.4310 1.4987 1.3787 2.3301 3.3957 2.6801 2.6801 2.1128 2.1128 2.0297
C4 3.7233 2.4600 1.3787 1.2448 4.5842 3.9915 3.9915 2.7147 2.7147 1.0973
O5 4.2917 2.8048 2.3301 1.2448 4.9437 4.6973 4.6973 2.7559 2.7559 2.0803
H6 1.0980 2.1632 3.3957 4.5842 4.9437 1.7804 1.7804 2.5487 2.5487 5.4200
H7 1.0959 2.1773 2.6801 3.9915 4.6973 1.7804 1.7785 3.1050 2.5447 4.5778
H8 1.0959 2.1773 2.6801 3.9915 4.6973 1.7804 1.7785 2.5447 3.1050 4.5778
H9 2.2008 1.0965 2.1128 2.7147 2.7559 2.5487 3.1050 2.5447 1.7799 3.7076
H10 2.2008 1.0965 2.1128 2.7147 2.7559 2.5487 2.5447 3.1050 1.7799 3.7076
H11 4.4562 3.3954 2.0297 1.0973 2.0803 5.4200 4.5778 4.5778 3.7076 3.7076
Maximum atom distance is 5.4200Å 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 106.697 C2 O3 C4 117.448
O3 C4 O5 125.214
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H9 112.713 C1 C2 H10 112.713
C2 C1 H6 109.613 C2 C1 H7 110.853
C2 C1 H8 110.853 O3 C2 H9 107.996
O3 C2 H10 107.996 O3 C4 H11 109.603
O5 C4 H11 125.184 H6 C1 H7 108.492
H6 C1 H8 108.492 H7 C1 H8 108.469
H9 C2 H10 108.510

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