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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

M06-2X/aug-cc-pVDZ


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -2.1712 -0.2734 0.0000   2.1881 0.0346 0.0000
C2 -0.6878 -0.5636 0.0000   0.7453 0.4851 0.0000
O3 0.0000 0.7035 0.0000   -0.0768 -0.6993 0.0000
C4 1.3331 0.6268 0.0000   -1.3936 -0.4774 0.0000
O5 1.9716 -0.3917 0.0000   -1.9170 0.6047 0.0000
H6 -2.7293 -1.2169 0.0000   2.8459 0.9115 0.0000
H7 -2.4528 0.2996 0.8906   2.4054 -0.5658 0.8906
H8 -2.4528 0.2996 -0.8906   2.4054 -0.5658 -0.8906
H9 -0.3750 -1.1276 -0.8870   0.4959 1.0799 -0.8870
H10 -0.3750 -1.1276 0.8870   0.4959 1.0799 0.8870
H11 1.7677 1.6399 0.0000   -1.9362 -1.4370 0.0000
Atom - Atom Distances (Å)
  C1 C2 O3 C4 O5 H6 H7 H8 H9 H10 H11
C1 1.5115 2.3808 3.6181 4.1445 1.0962 1.0959 1.0959 2.1778 2.1778 4.3790
C2 1.5115 1.4417 2.3455 2.6650 2.1434 2.1572 2.1572 1.0967 1.0967 3.2992
O3 2.3808 1.4417 1.3353 2.2553 3.3372 2.6406 2.6406 2.0689 2.0689 2.0004
C4 3.6181 2.3455 1.3353 1.2020 4.4612 3.9030 3.9030 2.6043 2.6043 1.1023
O5 4.1445 2.6650 2.2553 1.2020 4.7728 4.5658 4.5658 2.6143 2.6143 2.0418
H6 1.0962 2.1434 3.3372 4.4612 4.7728 1.7803 1.7803 2.5175 2.5175 5.3277
H7 1.0959 2.1572 2.6406 3.9030 4.5658 1.7803 1.7812 3.0845 2.5208 4.5169
H8 1.0959 2.1572 2.6406 3.9030 4.5658 1.7803 1.7812 2.5208 3.0845 4.5169
H9 2.1778 1.0967 2.0689 2.6043 2.6143 2.5175 3.0845 2.5208 1.7740 3.6106
H10 2.1778 1.0967 2.0689 2.6043 2.6143 2.5175 2.5208 3.0845 1.7740 3.6106
H11 4.3790 3.2992 2.0004 1.1023 2.0418 5.3277 4.5169 4.5169 3.6106 3.6106
Maximum atom distance is 5.3277Å 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 107.427 C2 O3 C4 115.205
O3 C4 O5 125.374
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H9 112.254 C1 C2 H10 112.254
C2 C1 H6 109.538 C2 C1 H7 110.649
C2 C1 H8 110.649 O3 C2 H9 108.413
O3 C2 H10 108.413 O3 C4 H11 109.925
O5 C4 H11 124.701 H6 C1 H7 108.617
H6 C1 H8 108.617 H7 C1 H8 108.718
H9 C2 H10 107.955

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