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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

B3LYP/6-31G**


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -2.1850 -0.2737 0.0000   2.2011 0.0632 0.0000
C2 -0.6985 -0.5714 0.0000   0.7500 0.5018 0.0000
O3 0.0000 0.6999 0.0000   -0.0670 -0.6966 0.0000
C4 1.3397 0.6294 0.0000   -1.3938 -0.4981 0.0000
O5 1.9976 -0.3828 0.0000   -1.9517 0.5724 0.0000
H6 -2.7494 -1.2112 0.0000   2.8528 0.9423 0.0000
H7 -2.4695 0.2994 0.8869   2.4294 -0.5346 0.8869
H8 -2.4695 0.2994 -0.8869   2.4294 -0.5346 -0.8869
H9 -0.3906 -1.1400 -0.8829   0.4980 1.0974 -0.8829
H10 -0.3906 -1.1400 0.8829   0.4980 1.0974 0.8829
H11 1.7520 1.6504 0.0000   -1.9021 -1.4750 0.0000
Atom - Atom Distances (Å)
  C1 C2 O3 C4 O5 H6 H7 H8 H9 H10 H11
C1 1.5160 2.3921 3.6385 4.1839 1.0942 1.0936 1.0936 2.1794 2.1794 4.3820
C2 1.5160 1.4505 2.3656 2.7027 2.1484 2.1636 2.1636 1.0944 1.0944 3.3078
O3 2.3921 1.4505 1.3415 2.2721 3.3483 2.6543 2.6543 2.0778 2.0778 1.9933
C4 3.6385 2.3656 1.3415 1.2072 4.4842 3.9249 3.9249 2.6276 2.6276 1.1011
O5 4.1839 2.7027 2.2721 1.2072 4.8187 4.6050 4.6050 2.6564 2.6564 2.0479
H6 1.0942 2.1484 3.3483 4.4842 4.8187 1.7740 1.7740 2.5196 2.5196 5.3340
H7 1.0936 2.1636 2.6543 3.9249 4.6050 1.7740 1.7738 3.0864 2.5286 4.5203
H8 1.0936 2.1636 2.6543 3.9249 4.6050 1.7740 1.7738 2.5286 3.0864 4.5203
H9 2.1794 1.0944 2.0778 2.6276 2.6564 2.5196 3.0864 2.5286 1.7658 3.6272
H10 2.1794 1.0944 2.0778 2.6276 2.6564 2.5196 2.5286 3.0864 1.7658 3.6272
H11 4.3820 3.3078 1.9933 1.1011 2.0479 5.3340 4.5203 4.5203 3.6272 3.6272
Maximum atom distance is 5.3340Å 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 107.467 C2 O3 C4 115.775
O3 C4 O5 126.036
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H9 112.203 C1 C2 H10 112.203
C2 C1 H6 109.730 C2 C1 H7 110.975
C2 C1 H8 110.975 O3 C2 H9 108.658
O3 C2 H10 108.658 O3 C4 H11 108.980
O5 C4 H11 124.985 H6 C1 H7 108.349
H6 C1 H8 108.349 H7 C1 H8 108.380
H9 C2 H10 107.557

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