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Geometry for HOCH2CN (cyanomethanol) 1A C1

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

BLYP/aug-cc-pVDZ


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.5699 0.6018 0.0391   -0.5674 0.6053 0.0152
C2 0.8325 0.1205 -0.0068   0.8328 0.1167 -0.0205
O3 -1.5301 -0.4587 -0.1091   -1.5327 -0.4574 -0.0722
H4 -0.7170 1.1684 0.9822   -0.7034 1.2175 0.9310
H5 -0.7455 1.2906 -0.8061   -0.7487 1.2529 -0.8608
H6 -1.3965 -1.1042 0.6114   -1.3944 -1.0676 0.6775
N7 1.9320 -0.2884 -0.0155   1.9308 -0.2965 -0.0198
Atom - Atom Distances (Å)
  C1 C2 O3 H4 H5 H6 N7
C1 1.4835 1.4383 1.1099 1.1044 1.9802 2.6562
C2 1.4835 2.4347 2.1159 2.1209 2.6173 1.1731
O3 1.4383 2.4347 2.1211 2.0400 0.9765 3.4676
H4 1.1099 2.1159 2.1211 1.7927 2.4008 3.1836
H5 1.1044 2.1209 2.0400 1.7927 2.8580 3.2075
H6 1.9802 2.6173 0.9765 2.4008 2.8580 3.4839
N7 2.6562 1.1731 3.4676 3.1836 3.2075 3.4839
Maximum atom distance is 3.4839Å 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 178.018 C2 C1 O3 112.871
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 O3 H6 108.667 C2 C1 H4 108.494
C2 C1 H5 109.210 O3 C1 H4 112.051
O3 C1 H5 105.955 H4 C1 H5 108.112

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