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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

BLYP/Def2TZVPP


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -2.2053 -0.2822 0.0000   -2.2229 -0.0391 0.0000
C2 -0.7148 -0.5842 0.0000   -0.7745 -0.5024 0.0000
O3 0.0000 0.7035 0.0000   0.0770 0.6993 0.0000
C4 1.3542 0.6369 0.0000   1.4158 0.4847 0.0000
O5 2.0254 -0.3719 0.0000   1.9725 -0.5915 0.0000
H6 -2.7693 -1.2236 0.0000   -2.8866 -0.9130 0.0000
H7 -2.4932 0.2899 0.8896   -2.4465 0.5612 0.8896
H8 -2.4932 0.2899 -0.8896   -2.4465 0.5612 -0.8896
H9 -0.4040 -1.1489 -0.8868   -0.5273 -1.0978 -0.8868
H10 -0.4040 -1.1489 0.8868   -0.5273 -1.0978 0.8868
H11 1.7556 1.6665 0.0000   1.9275 1.4642 0.0000
Atom - Atom Distances (Å)
  C1 C2 O3 C4 O5 H6 H7 H8 H9 H10 H11
C1 1.5207 2.4155 3.6762 4.2316 1.0973 1.0962 1.0962 2.1868 2.1868 4.4143
C2 1.5207 1.4727 2.4024 2.7484 2.1517 2.1721 2.1721 1.0963 1.0963 3.3419
O3 2.4155 1.4727 1.3558 2.2932 3.3738 2.6793 2.6793 2.0931 2.0931 2.0024
C4 3.6762 2.4024 1.3558 1.2117 4.5237 3.9641 3.9641 2.6583 2.6583 1.1051
O5 4.2316 2.7484 2.2932 1.2117 4.8697 4.6527 4.6527 2.7004 2.7004 2.0562
H6 1.0973 2.1517 3.3738 4.5237 4.8697 1.7771 1.7771 2.5272 2.5272 5.3690
H7 1.0962 2.1721 2.6793 3.9641 4.6527 1.7771 1.7792 3.0969 2.5368 4.5540
H8 1.0962 2.1721 2.6793 3.9641 4.6527 1.7771 1.7792 2.5368 3.0969 4.5540
H9 2.1868 1.0963 2.0931 2.6583 2.7004 2.5272 3.0969 2.5368 1.7736 3.6574
H10 2.1868 1.0963 2.0931 2.6583 2.7004 2.5272 2.5368 3.0969 1.7736 3.6574
H11 4.4143 3.3419 2.0024 1.1051 2.0562 5.3690 4.5540 4.5540 3.6574 3.6574
Maximum atom distance is 5.3690Å 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 107.584 C2 O3 C4 116.218
O3 C4 O5 126.457
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H9 112.342 C1 C2 H10 112.342
C2 C1 H6 109.477 C2 C1 H7 111.165
C2 C1 H8 111.165 O3 C2 H9 108.228
O3 C2 H10 108.228 O3 C4 H11 108.484
O5 C4 H11 125.059 H6 C1 H7 108.224
H6 C1 H8 108.224 H7 C1 H8 108.491
H9 C2 H10 107.968

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