National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 17bSeptember 2015
NIST Standard Reference Database 101
IIExperimental data
IIICalculated data
IVData comparisons
VCost comparisons
VIInput and output files
VIITutorials and Units
VIIILinks to other sites
XOlder CCCBDB versions
XIII Vibrations
XIVReaction data
XVEntropy data
XVIBibliographic data
XVIIIon data
XVIIIBad calculations
XIXIndex of properties
XXH-bond dimers

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II.A.3. (XII.A.1.)

Listing of experimental geometry data for CH3CHNOH (Acetaldoxime)

Rotational Constants (cm-1)

See section I.F.4 to change rotational constant units
1.48814 0.14136 0.13255
0.57920 0.22212 0.16415
Rotational Constants from 1969Rog/Sch:397
Calculated rotational constants for CH3CHNOH (Acetaldoxime).

Point Group Cs

Internal coordinates

(distances (r) in Å) (angles (a) in degrees) (dihedrals (d) in degrees)
Description Value Connectivity Reference Comment
Atom 1 Atom 2 Atom 3 Atom 4
rCN 1.276 2 3 1969Rog/Sch:397 !assumed
rNO 1.408 3 4 1969Rog/Sch:397 !assumed
rOH 0.956 4 5 1969Rog/Sch:397 !assumed
rCH 1.085 2 9 1969Rog/Sch:397 !assumed
rCH 1.100 1 6 1969Rog/Sch:397 !assumed
rCC 1.550 1 2 1969Rog/Sch:397 !assumed
aHON 103 3 4 5 1969Rog/Sch:397 !assumed
aCNO 110 2 3 4 1969Rog/Sch:397 !assumed
aHCN 122 3 2 9 1969Rog/Sch:397 !assumed
aCCN 116 1 2 3 1969Rog/Sch:397 !assumed
aHCH 109.4 6 1 7 1969Rog/Sch:397 !assumed
picture of Acetaldoxime

Bond descriptions

Examples: C-C single bond, C=C, double bond, C#C triple bond, C:C aromatic bond
Bond Type Count
C=N 1
N-O 1
H-O 1
H-C 4
C-C 1

Atom x (Å) y (Å) z (Å)

Atom - Atom Distances (Å)


Calculated geometries for CH3CHNOH (Acetaldoxime).
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squib reference DOI
1969Rog/Sch:397 Rogowski, Schwendeman, Microwave Spectra, Barriers to Internal Rotation, Quadrupole Coupling Constants, and Dipole Moments of cis- and trans-Acetaldoxime 10.1063/1.1670810

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