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Geometry for CH3CHNOH (Acetaldoxime) 1A' CS trans

1910171554
InChI=1S/C2H5NO/c1-2-3-4/h2,4H,1H3/b3-2+ INChIKey=FZENGILVLUJGJX-NSCUHMNNSA-N

B3PW91/6-31G(2df,p)


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -1.2969 1.2969 0.0000   0.0939 -1.8317 0.0000
C2 0.0000 0.5635 0.0000   0.4183 -0.3775 0.0000
N3 0.0125 -0.7087 0.0000   -0.5178 0.4841 0.0000
O4 1.3097 -1.2065 0.0000   -0.0183 1.7806 0.0000
H5 1.1665 -2.1573 0.0000   -0.8200 2.3114 0.0000
H6 -2.1314 0.5929 0.0000   -0.9879 -1.9795 0.0000
H7 -1.3785 1.9450 0.8806   0.5204 -2.3265 0.8806
H8 -1.3785 1.9450 -0.8806   0.5204 -2.3265 -0.8806
H9 0.9383 1.1252 0.0000   1.4640 -0.0572 0.0000
Atom - Atom Distances (Å)
  C1 C2 N3 O4 H5 H6 H7 H8 H9
C1 1.4899 2.3952 3.6140 4.2427 1.0919 1.0964 1.0964 2.2418
C2 1.4899 1.2723 2.2019 2.9603 2.1316 2.1411 2.1411 1.0936
N3 2.3952 1.2723 1.3894 1.8521 2.5081 3.1229 3.1229 2.0544
O4 3.6140 2.2019 1.3894 0.9615 3.8832 4.2348 4.2348 2.3611
H5 4.2427 2.9603 1.8521 0.9615 4.2942 4.9073 4.9073 3.2904
H6 1.0919 2.1316 2.5081 3.8832 4.2942 1.7807 1.7807 3.1156
H7 1.0964 2.1411 3.1229 4.2348 4.9073 1.7807 1.7612 2.6106
H8 1.0964 2.1411 3.1229 4.2348 4.9073 1.7807 1.7612 2.6106
H9 2.2418 1.0936 2.0544 2.3611 3.2904 3.1156 2.6106 2.6106
Maximum atom distance is 4.9073Å between atoms H5 and H7.
picture of Acetaldoxime
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 N3 120.053 C2 N3 O4 111.559
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H9 119.606 C2 C1 H6 110.359
C2 C1 H7 110.840 C2 C1 H8 110.840
N3 C2 H9 120.342 N3 O4 H5 102.435
H6 C1 H7 108.922 H6 C1 H8 108.922
H7 C1 H8 106.865

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