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Geometry for CH3CHNOH (Acetaldoxime) 1A' CS cis

1910171554
InChI=1S/C2H5NO/c1-2-3-4/h2,4H,1H3/b3-2- INChIKey=FZENGILVLUJGJX-IHWYPQMZSA-N

PBEPBEultrafine/cc-pVTZ


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -1.4490 0.4991 0.0000   1.4483 0.5013 0.0000
C2 0.0000 0.8639 0.0000   0.5330 -0.6798 0.0000
N3 1.0207 0.0860 0.0000   -0.7502 -0.6975 0.0000
O4 0.6540 -1.2823 0.0000   -1.3058 0.6056 0.0000
H5 1.5257 -1.7098 0.0000   -2.2556 0.4042 0.0000
H6 -1.5901 -0.5858 0.0000   0.8899 1.4420 0.0000
H7 -1.9494 0.9261 0.8826   2.1055 0.4739 0.8826
H8 -1.9494 0.9261 -0.8826   2.1055 0.4739 -0.8826
H9 0.2803 1.9217 0.0000   0.9651 -1.6853 0.0000
Atom - Atom Distances (Å)
  C1 C2 N3 O4 H5 H6 H7 H8 H9
C1 1.4943 2.5041 2.7561 3.7052 1.0940 1.1008 1.1008 2.2393
C2 1.4943 1.2833 2.2436 2.9919 2.1517 2.1408 2.1408 1.0943
N3 2.5041 1.2833 1.4166 1.8655 2.6958 3.2104 3.2104 1.9794
O4 2.7561 2.2436 1.4166 0.9709 2.3497 3.5261 3.5261 3.2257
H5 3.7052 2.9919 1.8655 0.9709 3.3123 4.4501 4.4501 3.8391
H6 1.0940 2.1517 2.6958 2.3497 3.3123 1.7872 1.7872 3.1282
H7 1.1008 2.1408 3.2104 3.5261 4.4501 1.7872 1.7652 2.5965
H8 1.1008 2.1408 3.2104 3.5261 4.4501 1.7872 1.7652 2.5965
H9 2.2393 1.0943 1.9794 3.2257 3.8391 3.1282 2.5965 2.5965
Maximum atom distance is 4.4501Å 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 128.559 C2 N3 O4 112.306
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H9 118.971 C2 C1 H6 111.538
C2 C1 H7 110.248 C2 C1 H8 110.248
N3 C2 H9 112.470 N3 O4 H5 101.122
H6 C1 H7 109.033 H6 C1 H8 109.033
H7 C1 H8 106.604

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