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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

CISD/6-31G*


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -2.1680 -0.2674 0.0000   -2.1841 -0.0399 0.0000
C2 -0.6893 -0.5695 0.0000   -0.7449 -0.4945 0.0000
O3 0.0000 0.6910 0.0000   0.0720 0.6873 0.0000
C4 1.3271 0.6253 0.0000   1.3851 0.4835 0.0000
O5 1.9789 -0.3799 0.0000   1.9285 -0.5842 0.0000
H6 -2.7361 -1.1962 0.0000   -2.8459 -0.9044 0.0000
H7 -2.4428 0.3057 0.8827   -2.3976 0.5587 0.8827
H8 -2.4428 0.3057 -0.8827   -2.3976 0.5587 -0.8827
H9 -0.3874 -1.1337 -0.8789   -0.5035 -1.0871 -0.8789
H10 -0.3874 -1.1337 0.8789   -0.5035 -1.0871 0.8789
H11 1.7468 1.6330 0.0000   1.9076 1.4420 0.0000
Atom - Atom Distances (Å)
  C1 C2 O3 C4 O5 H6 H7 H8 H9 H10 H11
C1 1.5092 2.3704 3.6073 4.1484 1.0888 1.0876 1.0876 2.1665 2.1665 4.3517
C2 1.5092 1.4367 2.3438 2.6749 2.1406 2.1493 2.1493 1.0872 1.0872 3.2842
O3 2.3704 1.4367 1.3287 2.2501 3.3239 2.6258 2.6258 2.0621 2.0621 1.9846
C4 3.6073 2.3438 1.3287 1.1980 4.4528 3.8850 3.8850 2.6089 2.6089 1.0916
O5 4.1484 2.6749 2.2501 1.1980 4.7851 4.5607 4.5607 2.6344 2.6344 2.0262
H6 1.0888 2.1406 3.3239 4.4528 4.7851 1.7666 1.7666 2.5086 2.5086 5.3010
H7 1.0876 2.1493 2.6258 3.8850 4.5607 1.7666 1.7653 3.0659 2.5092 4.4826
H8 1.0876 2.1493 2.6258 3.8850 4.5607 1.7666 1.7653 2.5092 3.0659 4.4826
H9 2.1665 1.0872 2.0621 2.6089 2.6344 2.5086 3.0659 2.5092 1.7579 3.6030
H10 2.1665 1.0872 2.0621 2.6089 2.6344 2.5086 2.5092 3.0659 1.7579 3.6030
H11 4.3517 3.2842 1.9846 1.0916 2.0262 5.3010 4.4826 4.4826 3.6030 3.6030
Maximum atom distance is 5.3010Å 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 107.124 C2 O3 C4 115.836
O3 C4 O5 125.794
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H9 112.085 C1 C2 H10 112.085
C2 C1 H6 109.903 C2 C1 H7 110.669
C2 C1 H8 110.669 O3 C2 H9 108.787
O3 C2 H10 108.787 O3 C4 H11 109.777
O5 C4 H11 124.429 H6 C1 H7 108.521
H6 C1 H8 108.521 H7 C1 H8 108.494
H9 C2 H10 107.890

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