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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

MP3=FULL/6-311G*


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -2.1690 -0.2727 0.0000   2.1857 0.0421 0.0000
C2 -0.6832 -0.5637 0.0000   0.7390 0.4884 0.0000
O3 0.0000 0.6999 0.0000   -0.0739 -0.6960 0.0000
C4 1.3294 0.6223 0.0000   -1.3877 -0.4784 0.0000
O5 1.9707 -0.3848 0.0000   -1.9190 0.5908 0.0000
H6 -2.7328 -1.2090 0.0000   2.8452 0.9135 0.0000
H7 -2.4491 0.3006 0.8861   2.4037 -0.5577 0.8861
H8 -2.4491 0.3006 -0.8861   2.4037 -0.5577 -0.8861
H9 -0.3773 -1.1312 -0.8823   0.4947 1.0850 -0.8823
H10 -0.3773 -1.1312 0.8823   0.4947 1.0850 0.8823
H11 1.7571 1.6334 0.0000   -1.9198 -1.4386 0.0000
Atom - Atom Distances (Å)
  C1 C2 O3 C4 O5 H6 H7 H8 H9 H10 H11
C1 1.5140 2.3771 3.6111 4.1412 1.0929 1.0919 1.0919 2.1739 2.1739 4.3643
C2 1.5140 1.4365 2.3361 2.6600 2.1487 2.1565 2.1565 1.0928 1.0928 3.2837
O3 2.3771 1.4365 1.3317 2.2495 3.3335 2.6349 2.6349 2.0673 2.0673 1.9897
C4 3.6111 2.3361 1.3317 1.1939 4.4559 3.8944 3.8944 2.6011 2.6011 1.0978
O5 4.1412 2.6600 2.2495 1.1939 4.7752 4.5596 4.5596 2.6170 2.6170 2.0294
H6 1.0929 2.1487 3.3335 4.4559 4.7752 1.7733 1.7733 2.5165 2.5165 5.3139
H7 1.0919 2.1565 2.6349 3.8944 4.5596 1.7733 1.7722 3.0773 2.5185 4.5004
H8 1.0919 2.1565 2.6349 3.8944 4.5596 1.7733 1.7722 2.5185 3.0773 4.5004
H9 2.1739 1.0928 2.0673 2.6011 2.6170 2.5165 3.0773 2.5185 1.7646 3.6023
H10 2.1739 1.0928 2.0673 2.6011 2.6170 2.5165 2.5185 3.0773 1.7646 3.6023
H11 4.3643 3.2837 1.9897 1.0978 2.0294 5.3139 4.5004 4.5004 3.6023 3.6023
Maximum atom distance is 5.3139Å 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 107.320 C2 O3 C4 115.060
O3 C4 O5 125.829
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H9 111.999 C1 C2 H10 111.999
C2 C1 H6 109.974 C2 C1 H7 110.651
C2 C1 H8 110.651 O3 C2 H9 108.884
O3 C2 H10 108.884 O3 C4 H11 109.590
O5 C4 H11 124.581 H6 C1 H7 108.509
H6 C1 H8 108.509 H7 C1 H8 108.482
H9 C2 H10 107.685

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