National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 22May 2022
NIST Standard Reference Database 101
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IV.D.4. (XII.A.2.)

Compare Experimental Geometries - experimental data

Species Name
CH3CHNOH Acetaldoxime
The following table lists the experimentally determined internal coordinates. Coordinate descriptions starting with "r" are bond lengths, starting with "a" are bond angles, and starting with "d" are dihedral angles. Atom numbers are the numbers on the picture of the molecule below to indicate which atoms are invloved in the bond or angle.
Units: bond lengths are in Å, angles are in degrees.
description Value Reference Comment Atom number
rCN 1.276 1969Rog/Sch:397 !assumed 2 3   
rNO 1.408 1969Rog/Sch:397 !assumed 3 4   
rOH 0.956 1969Rog/Sch:397 !assumed 4 5   
rCH 1.085 1969Rog/Sch:397 !assumed 2 9   
rCH 1.100 1969Rog/Sch:397 !assumed 1 6   
rCC 1.550 1969Rog/Sch:397 !assumed 1 2   
aHON 103.0 1969Rog/Sch:397 !assumed 3 4 5  
aCNO 110.0 1969Rog/Sch:397 !assumed 2 3 4  
aHCN 122.0 1969Rog/Sch:397 !assumed 3 2 9  
aCCN 116.0 1969Rog/Sch:397 !assumed 1 2 3  
aHCH 109.4 1969Rog/Sch:397 !assumed 6 1 7  

picture of Bromine monoxide
References
squibreference
1969Rog/Sch:397 Rogowski, Schwendeman, Microwave Spectra, Barriers to Internal Rotation, Quadrupole Coupling Constants, and Dipole Moments of cis- and trans-Acetaldoxime