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

HF/STO-3G


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -2.2012 -0.2444 0.0000   2.2145 -0.0293 0.0000
C2 -0.6865 -0.5249 0.0000   0.7461 0.4362 0.0000
O3 0.0000 0.7426 0.0000   -0.0917 -0.7369 0.0000
C4 1.3788 0.5958 0.0000   -1.4418 -0.4210 0.0000
O5 1.9652 -0.4671 0.0000   -1.8925 0.7062 0.0000
H6 -2.7489 -1.1820 0.0000   2.8738 0.8335 0.0000
H7 -2.4805 0.3238 0.8818   2.4215 -0.6276 0.8818
H8 -2.4805 0.3238 -0.8818   2.4215 -0.6276 -0.8818
H9 -0.4070 -1.1102 -0.8833   0.5410 1.0514 -0.8833
H10 -0.4070 -1.1102 0.8833   0.5410 1.0514 0.8833
H11 1.8555 1.5919 0.0000   -2.0379 -1.3506 0.0000
Atom - Atom Distances (Å)
  C1 C2 O3 C4 O5 H6 H7 H8 H9 H10 H11
C1 1.5405 2.4124 3.6773 4.1724 1.0858 1.0856 1.0856 2.1792 2.1792 4.4530
C2 1.5405 1.4415 2.3498 2.6523 2.1645 2.1717 2.1717 1.0958 1.0958 3.3080
O3 2.4124 1.4415 1.3866 2.3077 3.3557 2.6657 2.6657 2.0926 2.0926 2.0406
C4 3.6773 2.3498 1.3866 1.2139 4.4943 3.9681 3.9681 2.6229 2.6229 1.1042
O5 4.1724 2.6523 2.3077 1.2139 4.7680 4.6008 4.6008 2.6117 2.6117 2.0619
H6 1.0858 2.1645 3.3557 4.4943 4.7680 1.7655 1.7655 2.5040 2.5040 5.3754
H7 1.0856 2.1717 2.6657 3.9681 4.6008 1.7655 1.7637 3.0776 2.5210 4.6029
H8 1.0856 2.1717 2.6657 3.9681 4.6008 1.7655 1.7637 2.5210 3.0776 4.6029
H9 2.1792 1.0958 2.0926 2.6229 2.6117 2.5040 3.0776 2.5210 1.7666 3.6332
H10 2.1792 1.0958 2.0926 2.6229 2.6117 2.5040 2.5210 3.0776 1.7666 3.6332
H11 4.4530 3.3080 2.0406 1.1042 2.0619 5.3754 4.6029 4.6029 3.6332 3.6332
Maximum atom distance is 5.3754Å 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 107.947 C2 O3 C4 112.361
O3 C4 O5 124.962
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H9 110.367 C1 C2 H10 110.367
C2 C1 H6 109.801 C2 C1 H7 110.382
C2 C1 H8 110.382 O3 C2 H9 110.374
O3 C2 H10 110.374 O3 C4 H11 109.496
O5 C4 H11 125.542 H6 C1 H7 108.794
H6 C1 H8 108.794 H7 C1 H8 108.646
H9 C2 H10 107.426

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