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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

PBEPBE/6-31+G**


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -1.2986 1.3151 0.0000   0.0959 -1.8457 0.0000
C2 0.0000 0.5721 0.0000   0.4226 -0.3857 0.0000
N3 -0.0018 -0.7158 0.0000   -0.5299 0.4813 0.0000
O4 1.3222 -1.2251 0.0000   -0.0135 1.8025 0.0000
H5 1.1702 -2.1888 0.0000   -0.8277 2.3399 0.0000
H6 -2.1459 0.6131 0.0000   -0.9938 -1.9982 0.0000
H7 -1.3755 1.9684 0.8873   0.5265 -2.3429 0.8873
H8 -1.3755 1.9684 -0.8873   0.5265 -2.3429 -0.8873
H9 0.9530 1.1271 0.0000   1.4749 -0.0559 0.0000
Atom - Atom Distances (Å)
  C1 C2 N3 O4 H5 H6 H7 H8 H9
C1 1.4961 2.4097 3.6498 4.2863 1.1003 1.1045 1.1045 2.2594
C2 1.4961 1.2880 2.2312 2.9987 2.1462 2.1515 2.1515 1.1028
N3 2.4097 1.2880 1.4185 1.8823 2.5225 3.1431 3.1431 2.0755
O4 3.6498 2.2312 1.4185 0.9756 3.9251 4.2736 4.2736 2.3810
H5 4.2863 2.9987 1.8823 0.9756 4.3413 4.9548 4.9548 3.3230
H6 1.1003 2.1462 2.5225 3.9251 4.3413 1.7937 1.7937 3.1412
H7 1.1045 2.1515 3.1431 4.2736 4.9548 1.7937 1.7746 2.6301
H8 1.1045 2.1515 3.1431 4.2736 4.9548 1.7937 1.7746 2.6301
H9 2.2594 1.1028 2.0755 2.3810 3.3230 3.1412 2.6301 2.6301
Maximum atom distance is 4.9548Å 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 119.698 C2 N3 O4 110.964
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H9 120.013 C2 C1 H6 110.581
C2 C1 H7 110.744 C2 C1 H8 110.744
N3 C2 H9 120.289 N3 O4 H5 102.080
H6 C1 H7 108.884 H6 C1 H8 108.884
H7 C1 H8 106.904

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