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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

CCD/6-31G*


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -1.3020 1.3068 0.0000   0.0838 -1.8428 0.0000
C2 0.0000 0.5643 0.0000   0.4160 -0.3812 0.0000
N3 0.0095 -0.7127 0.0000   -0.5190 0.4886 0.0000
O4 1.3148 -1.2119 0.0000   -0.0051 1.7882 0.0000
H5 1.1827 -2.1719 0.0000   -0.8021 2.3393 0.0000
H6 -2.1368 0.5999 0.0000   -1.0014 -1.9806 0.0000
H7 -1.3791 1.9508 0.8850   0.5064 -2.3347 0.8850
H8 -1.3791 1.9508 -0.8850   0.5064 -2.3347 -0.8850
H9 0.9389 1.1285 0.0000   1.4663 -0.0703 0.0000
Atom - Atom Distances (Å)
  C1 C2 N3 O4 H5 H6 H7 H8 H9
C1 1.4988 2.4081 3.6320 4.2749 1.0939 1.0972 1.0972 2.2479
C2 1.4988 1.2770 2.2099 2.9808 2.1371 2.1465 2.1465 1.0954
N3 2.4081 1.2770 1.3975 1.8723 2.5159 3.1314 3.1314 2.0625
O4 3.6320 2.2099 1.3975 0.9690 3.8983 4.2477 4.2477 2.3704
H5 4.2749 2.9808 1.8723 0.9690 4.3246 4.9338 4.9338 3.3094
H6 1.0939 2.1371 2.5159 3.8983 4.3246 1.7839 1.7839 3.1208
H7 1.0972 2.1465 3.1314 4.2477 4.9338 1.7839 1.7700 2.6139
H8 1.0972 2.1465 3.1314 4.2477 4.9338 1.7839 1.7700 2.6139
H9 2.2479 1.0954 2.0625 2.3704 3.3094 3.1208 2.6139 2.6139
Maximum atom distance is 4.9338Å 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 120.125 C2 N3 O4 111.357
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H9 119.299 C2 C1 H6 110.046
C2 C1 H7 110.597 C2 C1 H8 110.597
N3 C2 H9 120.576 N3 O4 H5 103.095
H6 C1 H7 109.005 H6 C1 H8 109.005
H7 C1 H8 107.532

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