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Geometry for HOCH2CN (cyanomethanol) 1A C1

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

B97D3/TZVP


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.5667 0.5936 0.0385   -0.5642 0.5970 0.0151
C2 0.8271 0.1193 -0.0082   0.8274 0.1155 -0.0218
O3 -1.5189 -0.4535 -0.1079   -1.5214 -0.4522 -0.0716
H4 -0.7021 1.1586 0.9747   -0.6887 1.2071 0.9242
H5 -0.7332 1.2849 -0.7942   -0.7363 1.2479 -0.8484
H6 -1.3784 -1.0911 0.6065   -1.3763 -1.0551 0.6715
N7 1.9146 -0.2860 -0.0151   1.9133 -0.2940 -0.0193
Atom - Atom Distances (Å)
  C1 C2 O3 H4 H5 H6 N7
C1 1.4730 1.4229 1.1018 1.0949 1.9544 2.6331
C2 1.4730 2.4170 2.0940 2.1002 2.5898 1.1606
O3 1.4229 2.4170 2.1067 2.0274 0.9678 3.4388
H4 1.1018 2.0940 2.1067 1.7737 2.3778 3.1486
H5 1.0949 2.1002 2.0274 1.7737 2.8325 3.1758
H6 1.9544 2.5898 0.9678 2.3778 2.8325 3.4465
N7 2.6331 1.1606 3.4388 3.1486 3.1758 3.4465
Maximum atom distance is 3.4465Å 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 177.786 C2 C1 O3 113.141
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 O3 H6 108.161 C2 C1 H4 107.961
C2 C1 H5 108.852 O3 C1 H4 112.487
O3 C1 H5 106.532 H4 C1 H5 107.683

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