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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

QCISD/6-31G*


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -2.1793 -0.2544 0.0000   -2.1936 -0.0472 0.0000
C2 -0.6966 -0.5648 0.0000   -0.7469 -0.4964 0.0000
O3 0.0000 0.7074 0.0000   0.0669 0.7042 0.0000
C4 1.3418 0.6180 0.0000   1.3942 0.4884 0.0000
O5 1.9841 -0.4093 0.0000   1.9365 -0.5951 0.0000
H6 -2.7558 -1.1875 0.0000   -2.8557 -0.9215 0.0000
H7 -2.4525 0.3241 0.8892   -2.4109 0.5546 0.8892
H8 -2.4525 0.3241 -0.8892   -2.4109 0.5546 -0.8892
H9 -0.3915 -1.1335 -0.8857   -0.4970 -1.0914 -0.8857
H10 -0.3915 -1.1335 0.8857   -0.4970 -1.0914 0.8857
H11 1.7761 1.6287 0.0000   1.9222 1.4535 0.0000
Atom - Atom Distances (Å)
  C1 C2 O3 C4 O5 H6 H7 H8 H9 H10 H11
C1 1.5148 2.3821 3.6276 4.1663 1.0968 1.0955 1.0955 2.1802 2.1802 4.3808
C2 1.5148 1.4505 2.3567 2.6853 2.1512 2.1597 2.1597 1.0958 1.0958 3.3055
O3 2.3821 1.4505 1.3447 2.2768 3.3444 2.6368 2.6368 2.0800 2.0800 2.0009
C4 3.6276 2.3567 1.3447 1.2116 4.4777 3.9082 3.9082 2.6185 2.6185 1.1001
O5 4.1663 2.6853 2.2768 1.2116 4.8034 4.5840 4.5840 2.6368 2.6368 2.0486
H6 1.0968 2.1512 3.3444 4.4777 4.8034 1.7798 1.7798 2.5253 2.5253 5.3356
H7 1.0955 2.1597 2.6368 3.9082 4.5840 1.7798 1.7785 3.0859 2.5244 4.5138
H8 1.0955 2.1597 2.6368 3.9082 4.5840 1.7798 1.7785 2.5244 3.0859 4.5138
H9 2.1802 1.0958 2.0800 2.6185 2.6368 2.5253 3.0859 2.5244 1.7714 3.6212
H10 2.1802 1.0958 2.0800 2.6185 2.6368 2.5253 2.5244 3.0859 1.7714 3.6212
H11 4.3808 3.3055 2.0009 1.1001 2.0486 5.3356 4.5138 4.5138 3.6212 3.6212
Maximum atom distance is 5.3356Å 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 106.878 C2 O3 C4 114.894
O3 C4 O5 125.827
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H9 112.262 C1 C2 H10 112.262
C2 C1 H6 109.882 C2 C1 H7 110.631
C2 C1 H8 110.631 O3 C2 H9 108.749
O3 C2 H10 108.749 O3 C4 H11 109.445
O5 C4 H11 124.728 H6 C1 H7 108.554
H6 C1 H8 108.554 H7 C1 H8 108.530
H9 C2 H10 107.846

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