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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

B1B95/aug-cc-pVDZ


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -1.2909 1.2984 0.0000   0.0789 -1.8292 0.0000
C2 0.0000 0.5623 0.0000   0.4133 -0.3813 0.0000
N3 0.0063 -0.7085 0.0000   -0.5165 0.4851 0.0000
O4 1.3047 -1.2058 0.0000   -0.0014 1.7766 0.0000
H5 1.1748 -2.1578 0.0000   -0.7891 2.3267 0.0000
H6 -2.1278 0.5953 0.0000   -1.0055 -1.9674 0.0000
H7 -1.3656 1.9459 0.8826   0.5040 -2.3232 0.8826
H8 -1.3656 1.9459 -0.8826   0.5040 -2.3232 -0.8826
H9 0.9475 1.1124 0.0000   1.4601 -0.0580 0.0000
Atom - Atom Distances (Å)
  C1 C2 N3 O4 H5 H6 H7 H8 H9
C1 1.4860 2.3896 3.6067 4.2456 1.0931 1.0972 1.0972 2.2461
C2 1.4860 1.2709 2.1975 2.9630 2.1280 2.1350 2.1350 1.0956
N3 2.3896 1.2709 1.3905 1.8617 2.5008 3.1156 3.1156 2.0498
O4 3.6067 2.1975 1.3905 0.9608 3.8764 4.2241 4.2241 2.3456
H5 4.2456 2.9630 1.8617 0.9608 4.2996 4.9065 4.9065 3.2781
H6 1.0931 2.1280 2.5008 3.8764 4.2996 1.7844 1.7844 3.1185
H7 1.0972 2.1350 3.1156 4.2241 4.9065 1.7844 1.7652 2.6124
H8 1.0972 2.1350 3.1156 4.2241 4.9065 1.7844 1.7652 2.6124
H9 2.2461 1.0956 2.0498 2.3456 3.2781 3.1185 2.6124 2.6124
Maximum atom distance is 4.9065Å 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 119.976 C2 N3 O4 111.239
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H9 120.171 C2 C1 H6 110.270
C2 C1 H7 110.580 C2 C1 H8 110.580
N3 C2 H9 119.853 N3 O4 H5 103.187
H6 C1 H7 109.115 H6 C1 H8 109.115
H7 C1 H8 107.108

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