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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

HF/Def2TZVPP


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -1.2949 1.2911 0.0000   1.8266 -0.0851 0.0000
C2 0.0000 0.5482 0.0000   0.4047 0.3698 0.0000
N3 0.0195 -0.6968 0.0000   -0.5275 -0.4556 0.0000
O4 1.2961 -1.1987 0.0000   -1.7592 0.1483 0.0000
H5 1.1863 -2.1305 0.0000   -2.3730 -0.5613 0.0000
H6 -2.1265 0.6021 0.0000   1.8789 -1.1637 0.0000
H7 -1.3616 1.9291 0.8741   2.3426 0.2961 0.8741
H8 -1.3616 1.9291 -0.8741   2.3426 0.2961 -0.8741
H9 0.9271 1.1013 0.0000   0.1877 1.4273 0.0000
Atom - Atom Distances (Å)
  C1 C2 N3 O4 H5 H6 H7 H8 H9
C1 1.4929 2.3831 3.5934 4.2265 1.0799 1.0842 1.0842 2.2301
C2 1.4929 1.2451 2.1752 2.9296 2.1271 2.1272 2.1272 1.0795
N3 2.3831 1.2451 1.3717 1.8485 2.5084 3.0930 3.0930 2.0141
O4 3.5934 2.1752 1.3717 0.9382 3.8674 4.1965 4.1965 2.3294
H5 4.2265 2.9296 1.8485 0.9382 4.2943 4.8719 4.8719 3.2422
H6 1.0799 2.1271 2.5084 3.8674 4.2943 1.7635 1.7635 3.0941
H7 1.0842 2.1272 3.0930 4.1965 4.8719 1.7635 1.7482 2.5860
H8 1.0842 2.1272 3.0930 4.1965 4.8719 1.7635 1.7482 2.5860
H9 2.2301 1.0795 2.0141 2.3294 3.2422 3.0941 2.5860 2.5860
Maximum atom distance is 4.8719Å 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 120.740 C2 N3 O4 112.362
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H9 119.337 C2 C1 H6 110.516
C2 C1 H7 110.253 C2 C1 H8 110.253
N3 C2 H9 119.922 N3 O4 H5 104.741
H6 C1 H7 109.150 H6 C1 H8 109.150
H7 C1 H8 107.453

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