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Geometry for HOCH2CN (cyanomethanol) 1A C1

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

HF/6-31G*


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.5750 0.5834 0.0370   0.0216 -0.8189 0.0370
C2 0.8292 0.1019 -0.0047   -0.6754 0.4918 -0.0047
O3 -1.4934 -0.4466 -0.1128   1.3960 -0.6936 -0.1128
H4 -0.7137 1.1310 0.9630   -0.2510 -1.3136 0.9630
H5 -0.7255 1.2681 -0.7841   -0.3360 -1.4218 -0.7841
H6 -1.4437 -1.0413 0.6239   1.7658 -0.2252 0.6239
N7 1.9007 -0.2711 -0.0134   -1.2034 1.4959 -0.0134
Atom - Atom Distances (Å)
  C1 C2 O3 H4 H5 H6 N7
C1 1.4851 1.3882 1.0847 1.0796 1.9337 2.6194
C2 1.4851 2.3890 2.0919 2.0939 2.6208 1.1345
O3 1.3882 2.3890 2.0626 1.9952 0.9481 3.4001
H4 1.0847 2.0919 2.0626 1.7525 2.3167 3.1231
H5 1.0796 2.0939 1.9952 1.7525 2.7986 3.1400
H6 1.9337 2.6208 0.9481 2.3167 2.7986 3.4906
N7 2.6194 1.1345 3.4001 3.1231 3.1400 3.4906
Maximum atom distance is 3.4906Å 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 178.797 C2 C1 O3 112.458
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 O3 H6 110.301 C2 C1 H4 107.971
C2 C1 H5 108.426 O3 C1 H4 112.462
O3 C1 H5 107.235 H4 C1 H5 108.138

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