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Geometry for HOCH2CN (cyanomethanol) 1A C1

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

B97D3/Def2TZVPP


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.5680 0.5944 0.0384   -0.5654 0.5978 0.0152
C2 0.8258 0.1203 -0.0075   0.8261 0.1164 -0.0210
O3 -1.5144 -0.4548 -0.1069   -1.5170 -0.4531 -0.0709
H4 -0.7088 1.1598 0.9723   -0.6953 1.2079 0.9222
H5 -0.7363 1.2830 -0.7955   -0.7391 1.2465 -0.8492
H6 -1.3692 -1.0970 0.5995   -1.3675 -1.0614 0.6641
N7 1.9118 -0.2851 -0.0151   1.9106 -0.2934 -0.0193
Atom - Atom Distances (Å)
  C1 C2 O3 H4 H5 H6 N7
C1 1.4728 1.4204 1.1008 1.0945 1.9538 2.6317
C2 1.4728 2.4119 2.0965 2.1006 2.5823 1.1593
O3 1.4204 2.4119 2.1025 2.0248 0.9657 3.4317
H4 1.1008 2.0965 2.1025 1.7723 2.3808 3.1513
H5 1.0945 2.1006 2.0248 1.7723 2.8304 3.1750
H6 1.9538 2.5823 0.9657 2.3808 2.8304 3.4354
N7 2.6317 1.1593 3.4317 3.1513 3.1750 3.4354
Maximum atom distance is 3.4354Å 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 177.800 C2 C1 O3 112.931
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 O3 H6 108.432 C2 C1 H4 108.231
C2 C1 H5 108.921 O3 C1 H4 112.390
O3 C1 H5 106.518 H4 C1 H5 107.670

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