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

M06-2X/aug-cc-pVTZ


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -2.1679 -0.2804 0.0000   -2.1855 -0.0432 0.0000
C2 -0.6873 -0.5664 0.0000   -0.7448 -0.4883 0.0000
O3 0.0000 0.6975 0.0000   0.0758 0.6934 0.0000
C4 1.3287 0.6299 0.0000   1.3893 0.4818 0.0000
O5 1.9728 -0.3780 0.0000   1.9200 -0.5902 0.0000
H6 -2.7236 -1.2170 0.0000   -2.8397 -0.9138 0.0000
H7 -2.4495 0.2895 0.8839   -2.4035 0.5540 0.8839
H8 -2.4495 0.2895 -0.8839   -2.4035 0.5540 -0.8839
H9 -0.3768 -1.1287 -0.8804   -0.4973 -1.0810 -0.8804
H10 -0.3768 -1.1287 0.8804   -0.4973 -1.0810 0.8804
H11 1.7528 1.6404 0.0000   1.9207 1.4402 0.0000
Atom - Atom Distances (Å)
  C1 C2 O3 C4 O5 H6 H7 H8 H9 H10 H11
C1 1.5080 2.3783 3.6132 4.1418 1.0890 1.0887 1.0887 2.1685 2.1685 4.3660
C2 1.5080 1.4387 2.3442 2.6667 2.1377 2.1492 2.1492 1.0898 1.0898 3.2900
O3 2.3783 1.4387 1.3305 2.2469 3.3292 2.6358 2.6358 2.0621 2.0621 1.9903
C4 3.6132 2.3442 1.3305 1.1961 4.4533 3.8951 3.8951 2.6032 2.6032 1.0959
O5 4.1418 2.6667 2.2469 1.1961 4.7707 4.5588 4.5588 2.6190 2.6190 2.0304
H6 1.0890 2.1377 3.3292 4.4533 4.7707 1.7681 1.7681 2.5080 2.5080 5.3107
H7 1.0887 2.1492 2.6358 3.8951 4.5588 1.7681 1.7677 3.0692 2.5114 4.5017
H8 1.0887 2.1492 2.6358 3.8951 4.5588 1.7681 1.7677 2.5114 3.0692 4.5017
H9 2.1685 1.0898 2.0621 2.6032 2.6190 2.5080 3.0692 2.5114 1.7609 3.6026
H10 2.1685 1.0898 2.0621 2.6032 2.6190 2.5080 2.5114 3.0692 1.7609 3.6026
H11 4.3660 3.2900 1.9903 1.0959 2.0304 5.3107 4.5017 4.5017 3.6026 3.6026
Maximum atom distance is 5.3107Å 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 107.607 C2 O3 C4 115.623
O3 C4 O5 125.490
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H9 112.180 C1 C2 H10 112.180
C2 C1 H6 109.750 C2 C1 H7 110.682
C2 C1 H8 110.682 O3 C2 H9 108.494
O3 C2 H10 108.494 O3 C4 H11 109.852
O5 C4 H11 124.657 H6 C1 H7 108.559
H6 C1 H8 108.559 H7 C1 H8 108.549
H9 C2 H10 107.774

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