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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/TZVP


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -2.1735 -0.2737 0.0000   2.1901 0.0498 0.0000
C2 -0.6895 -0.5655 0.0000   0.7437 0.4919 0.0000
O3 0.0000 0.6984 0.0000   -0.0715 -0.6947 0.0000
C4 1.3330 0.6255 0.0000   -1.3900 -0.4859 0.0000
O5 1.9800 -0.3820 0.0000   -1.9305 0.5826 0.0000
H6 -2.7298 -1.2125 0.0000   2.8396 0.9268 0.0000
H7 -2.4539 0.2955 0.8864   2.4108 -0.5451 0.8864
H8 -2.4539 0.2955 -0.8864   2.4108 -0.5451 -0.8864
H9 -0.3888 -1.1317 -0.8825   0.5025 1.0860 -0.8825
H10 -0.3888 -1.1317 0.8825   0.5025 1.0860 0.8825
H11 1.7552 1.6352 0.0000   -1.9133 -1.4470 0.0000
Atom - Atom Distances (Å)
  C1 C2 O3 C4 O5 H6 H7 H8 H9 H10 H11
C1 1.5124 2.3809 3.6199 4.1549 1.0913 1.0901 1.0901 2.1680 2.1680 4.3678
C2 1.5124 1.4397 2.3471 2.6757 2.1405 2.1541 2.1541 1.0908 1.0908 3.2892
O3 2.3809 1.4397 1.3350 2.2555 3.3322 2.6400 2.6400 2.0686 2.0686 1.9895
C4 3.6199 2.3471 1.3350 1.1974 4.4592 3.9032 3.9032 2.6136 2.6136 1.0944
O5 4.1549 2.6757 2.2555 1.1974 4.7825 4.5721 4.5721 2.6366 2.6366 2.0297
H6 1.0913 2.1405 3.3322 4.4592 4.7825 1.7709 1.7709 2.5032 2.5032 5.3127
H7 1.0901 2.1541 2.6400 3.9032 4.5721 1.7709 1.7729 3.0709 2.5103 4.5052
H8 1.0901 2.1541 2.6400 3.9032 4.5721 1.7709 1.7729 2.5103 3.0709 4.5052
H9 2.1680 1.0908 2.0686 2.6136 2.6366 2.5032 3.0709 2.5103 1.7649 3.6098
H10 2.1680 1.0908 2.0686 2.6136 2.6366 2.5032 2.5103 3.0709 1.7649 3.6098
H11 4.3678 3.2892 1.9895 1.0944 2.0297 5.3127 4.5052 4.5052 3.6098 3.6098
Maximum atom distance is 5.3127Å 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 107.490 C2 O3 C4 115.486
O3 C4 O5 125.835
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H9 111.755 C1 C2 H10 111.755
C2 C1 H6 109.528 C2 C1 H7 110.678
C2 C1 H8 110.678 O3 C2 H9 108.887
O3 C2 H10 108.887 O3 C4 H11 109.563
O5 C4 H11 124.602 H6 C1 H7 108.546
H6 C1 H8 108.546 H7 C1 H8 108.809
H9 C2 H10 108.002

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