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Geometry for HOCH2CN (cyanomethanol) 1A C1

1910171554
1S/C2H3NO/c3-1-2-4/h4H,2H2 INChIKey=LTYRAPJYLUPLCI-UHFFFAOYSA-N

B2PLYP=FULLultrafine/6-311+G(3df,2p)


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.5676 0.5899 0.0382   -0.5653 0.5931 0.0145
C2 0.8227 0.1122 -0.0053   0.8230 0.1087 -0.0189
O3 -1.5081 -0.4496 -0.1094   -1.5106 -0.4487 -0.0723
H4 -0.7098 1.1470 0.9667   -0.6964 1.1962 0.9155
H5 -0.7285 1.2751 -0.7903   -0.7322 1.2370 -0.8454
H6 -1.4017 -1.0804 0.6071   -1.3992 -1.0437 0.6736
N7 1.9106 -0.2796 -0.0151   1.9094 -0.2872 -0.0198
Atom - Atom Distances (Å)
  C1 C2 O3 H4 H5 H6 N7
C1 1.4708 1.4095 1.0921 1.0871 1.9517 2.6269
C2 1.4708 2.3998 2.0891 2.0916 2.5972 1.1563
O3 1.4095 2.3998 2.0843 2.0114 0.9606 3.4242
H4 1.0921 2.0891 2.0843 1.7618 2.3599 3.1410
H5 1.0871 2.0916 2.0114 1.7618 2.8203 3.1596
H6 1.9517 2.5972 0.9606 2.3599 2.8203 3.4641
N7 2.6269 1.1563 3.4242 3.1410 3.1596 3.4641
Maximum atom distance is 3.4641Å between atoms H6 and N7.
picture of cyanomethanol
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 N7 178.520 C2 C1 O3 112.839
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 O3 H6 109.407 C2 C1 H4 108.297
C2 C1 H5 108.786 O3 C1 H4 112.235
O3 C1 H5 106.631 H4 C1 H5 107.886

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