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Geometry for HOCH2CN (cyanomethanol) 1A C1

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

MP2/3-21G


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.5642 0.6156 0.0369   -0.5616 0.6190 0.0113
C2 0.8363 0.1286 0.0033   0.8368 0.1252 -0.0119
O3 -1.5412 -0.4701 -0.1160   -1.5440 -0.4691 -0.0758
H4 -0.7161 1.1931 0.9582   -0.7018 1.2432 0.9035
H5 -0.7385 1.2757 -0.8150   -0.7425 1.2355 -0.8712
H6 -1.4491 -1.0628 0.6759   -1.4456 -1.0212 0.7442
N7 1.9430 -0.3015 -0.0189   1.9416 -0.3100 -0.0237
Atom - Atom Distances (Å)
  C1 C2 O3 H4 H5 H6 N7
C1 1.4832 1.4685 1.0979 1.0916 2.0021 2.6702
C2 1.4832 2.4546 2.1107 2.1131 2.6636 1.1875
O3 1.4685 2.4546 2.1449 2.0447 0.9934 3.4896
H4 1.0979 2.1107 2.1449 1.7752 2.3887 3.2030
H5 1.0916 2.1131 2.0447 1.7752 2.8629 3.2111
H6 2.0021 2.6636 0.9934 2.3887 2.8629 3.5452
N7 2.6702 1.1875 3.4896 3.2030 3.2111 3.5452
Maximum atom distance is 3.5452Å 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 177.920 C2 C1 O3 112.526
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 O3 H6 107.247 C2 C1 H4 108.806
C2 C1 H5 109.367 O3 C1 H4 112.590
O3 C1 H5 105.048 H4 C1 H5 108.343

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