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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

MP2/TZVP


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -2.1735 -0.2592 0.0000   -2.1883 -0.0485 0.0000
C2 -0.6957 -0.5604 0.0000   -0.7464 -0.4908 0.0000
O3 0.0000 0.7073 0.0000   0.0682 0.7040 0.0000
C4 1.3389 0.6174 0.0000   1.3922 0.4854 0.0000
O5 1.9798 -0.4059 0.0000   1.9314 -0.5948 0.0000
H6 -2.7351 -1.1935 0.0000   -2.8374 -0.9243 0.0000
H7 -2.4499 0.3106 0.8856   -2.4086 0.5453 0.8856
H8 -2.4499 0.3106 -0.8856   -2.4086 0.5453 -0.8856
H9 -0.3939 -1.1251 -0.8822   -0.5006 -1.0819 -0.8822
H10 -0.3939 -1.1251 0.8822   -0.5006 -1.0819 0.8822
H11 1.7658 1.6252 0.0000   1.9142 1.4474 0.0000
Atom - Atom Distances (Å)
  C1 C2 O3 C4 O5 H6 H7 H8 H9 H10 H11
C1 1.5082 2.3787 3.6201 4.1558 1.0901 1.0888 1.0888 2.1667 2.1667 4.3667
C2 1.5082 1.4460 2.3509 2.6799 2.1355 2.1495 2.1495 1.0900 1.0900 3.2917
O3 2.3787 1.4460 1.3419 2.2713 3.3307 2.6351 2.6351 2.0715 2.0715 1.9901
C4 3.6201 2.3509 1.3419 1.2074 4.4584 3.9030 3.9030 2.6110 2.6110 1.0945
O5 4.1558 2.6799 2.2713 1.2074 4.7802 4.5738 4.5738 2.6325 2.6325 2.0423
H6 1.0901 2.1355 3.3307 4.4584 4.7802 1.7686 1.7686 2.5028 2.5028 5.3106
H7 1.0888 2.1495 2.6351 3.9030 4.5738 1.7686 1.7713 3.0681 2.5076 4.5038
H8 1.0888 2.1495 2.6351 3.9030 4.5738 1.7686 1.7713 2.5076 3.0681 4.5038
H9 2.1667 1.0900 2.0715 2.6110 2.6325 2.5028 3.0681 2.5076 1.7644 3.6065
H10 2.1667 1.0900 2.0715 2.6110 2.6325 2.5028 2.5076 3.0681 1.7644 3.6065
H11 4.3667 3.2917 1.9901 1.0945 2.0423 5.3106 4.5038 4.5038 3.6065 3.6065
Maximum atom distance is 5.3106Å 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 107.236 C2 O3 C4 114.916
O3 C4 O5 125.901
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H9 112.005 C1 C2 H10 112.005
C2 C1 H6 109.490 C2 C1 H7 110.690
C2 C1 H8 110.690 O3 C2 H9 108.722
O3 C2 H10 108.722 O3 C4 H11 109.114
O5 C4 H11 124.985 H6 C1 H7 108.524
H6 C1 H8 108.524 H7 C1 H8 108.865
H9 C2 H10 108.063

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