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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

CCD/cc-pVDZ


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -2.1781 -0.2629 0.0000   -2.1934 -0.0477 0.0000
C2 -0.6875 -0.5609 0.0000   -0.7393 -0.4906 0.0000
O3 0.0000 0.7064 0.0000   0.0694 0.7030 0.0000
C4 1.3393 0.6178 0.0000   1.3935 0.4833 0.0000
O5 1.9776 -0.4010 0.0000   1.9287 -0.5933 0.0000
H6 -2.7502 -1.2070 0.0000   -2.8554 -0.9310 0.0000
H7 -2.4579 0.3181 0.8953   -2.4148 0.5580 0.8953
H8 -2.4579 0.3181 -0.8953   -2.4148 0.5580 -0.8953
H9 -0.3839 -1.1383 -0.8909   -0.4939 -1.0951 -0.8909
H10 -0.3839 -1.1383 0.8909   -0.4939 -1.0951 0.8909
H11 1.7710 1.6398 0.0000   1.9234 1.4580 0.0000
Atom - Atom Distances (Å)
  C1 C2 O3 C4 O5 H6 H7 H8 H9 H10 H11
C1 1.5200 2.3841 3.6260 4.1580 1.1039 1.1033 1.1033 2.1861 2.1861 4.3835
C2 1.5200 1.4418 2.3447 2.6699 2.1615 2.1699 2.1699 1.1042 1.1042 3.2996
O3 2.3841 1.4418 1.3423 2.2665 3.3503 2.6446 2.6446 2.0842 2.0842 2.0019
C4 3.6260 2.3447 1.3423 1.2022 4.4782 3.9129 3.9129 2.6167 2.6167 1.1094
O5 4.1580 2.6699 2.2665 1.2022 4.7960 4.5818 4.5818 2.6295 2.6295 2.0512
H6 1.1039 2.1615 3.3503 4.4782 4.7960 1.7924 1.7924 2.5293 2.5293 5.3427
H7 1.1033 2.1699 2.6446 3.9129 4.5818 1.7924 1.7905 3.1005 2.5343 4.5202
H8 1.1033 2.1699 2.6446 3.9129 4.5818 1.7924 1.7905 2.5343 3.1005 4.5202
H9 2.1861 1.1042 2.0842 2.6167 2.6295 2.5293 3.1005 2.5343 1.7818 3.6270
H10 2.1861 1.1042 2.0842 2.6167 2.6295 2.5293 2.5343 3.1005 1.7818 3.6270
H11 4.3835 3.2996 2.0019 1.1094 2.0512 5.3427 4.5202 4.5202 3.6270 3.6270
Maximum atom distance is 5.3427Å 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 107.178 C2 O3 C4 114.696
O3 C4 O5 125.853
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H9 111.846 C1 C2 H10 111.846
C2 C1 H6 109.912 C2 C1 H7 110.605
C2 C1 H8 110.605 O3 C2 H9 109.179
O3 C2 H10 109.179 O3 C4 H11 109.109
O5 C4 H11 125.038 H6 C1 H7 108.597
H6 C1 H8 108.597 H7 C1 H8 108.467
H9 C2 H10 107.571

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