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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

mPW1PW91/6-311G**


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -1.2953 1.2938 0.0000   0.0818 -1.8289 0.0000
C2 0.0000 0.5623 0.0000   0.4152 -0.3792 0.0000
N3 0.0126 -0.7052 0.0000   -0.5122 0.4848 0.0000
O4 1.3068 -1.2041 0.0000   -0.0079 1.7770 0.0000
H5 1.1675 -2.1521 0.0000   -0.8017 2.3134 0.0000
H6 -2.1258 0.5889 0.0000   -0.9988 -1.9668 0.0000
H7 -1.3759 1.9386 0.8797   0.5036 -2.3233 0.8797
H8 -1.3759 1.9386 -0.8797   0.5036 -2.3233 -0.8797
H9 0.9394 1.1185 0.0000   1.4594 -0.0607 0.0000
Atom - Atom Distances (Å)
  C1 C2 N3 O4 H5 H6 H7 H8 H9
C1 1.4875 2.3888 3.6070 4.2355 1.0894 1.0937 1.0937 2.2415
C2 1.4875 1.2676 2.1973 2.9549 2.1260 2.1357 2.1357 1.0917
N3 2.3888 1.2676 1.3871 1.8514 2.4995 3.1131 3.1131 2.0457
O4 3.6070 2.1973 1.3871 0.9581 3.8727 4.2246 4.2246 2.3515
H5 4.2355 2.9549 1.8514 0.9581 4.2848 4.8966 4.8966 3.2786
H6 1.0894 2.1260 2.4995 3.8727 4.2848 1.7771 1.7771 3.1107
H7 1.0937 2.1357 3.1131 4.2246 4.8966 1.7771 1.7594 2.6090
H8 1.0937 2.1357 3.1131 4.2246 4.8966 1.7771 1.7594 2.6090
H9 2.2415 1.0917 2.0457 2.3515 3.2786 3.1107 2.6090 2.6090
Maximum atom distance is 4.8966Å 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 120.022 C2 N3 O4 111.649
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H9 119.916 C2 C1 H6 110.223
C2 C1 H7 110.737 C2 C1 H8 110.737
N3 C2 H9 120.062 N3 O4 H5 102.725
H6 C1 H7 108.986 H6 C1 H8 108.986
H7 C1 H8 107.092

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