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Geometry for HOCH2CN (cyanomethanol) 1A C1

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

PBEPBE/6-31G(2df,p)


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.5743 0.5911 0.0383   0.5733 -0.5900 0.0629
C2 0.8235 0.1242 -0.0071   -0.8238 -0.1222 0.0067
O3 -1.5128 -0.4593 -0.1088   1.5128 0.4491 -0.1457
H4 -0.7141 1.1721 0.9737   0.7205 -1.1233 1.0251
H5 -0.7458 1.2860 -0.8011   0.7355 -1.3268 -0.7418
H6 -1.3621 -1.0861 0.6189   1.3702 1.1123 0.5507
N7 1.9185 -0.2843 -0.0155   -1.9180 0.2883 -0.0123
Atom - Atom Distances (Å)
  C1 C2 O3 H4 H5 H6 N7
C1 1.4744 1.4162 1.1099 1.1031 1.9418 2.6427
C2 1.4744 2.4102 2.1034 2.1078 2.5756 1.1688
O3 1.4162 2.4102 2.1144 2.0282 0.9722 3.4371
H4 1.1099 2.1034 2.1144 1.7787 2.3759 3.1671
H5 1.1031 2.1078 2.0282 1.7787 2.8325 3.1909
H6 1.9418 2.5756 0.9722 2.3759 2.8325 3.4363
N7 2.6427 1.1688 3.4371 3.1671 3.1909 3.4363
Maximum atom distance is 3.4371Å between atoms O3 and N7.
picture of cyanomethanol
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 N7 177.593 C2 C1 O3 112.967
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 O3 H6 107.321 C2 C1 H4 108.127
C2 C1 H5 108.869 O3 C1 H4 113.096
O3 C1 H5 106.566 H4 C1 H5 106.975

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