return to home page

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

Listing of experimental geometry data for CH3NO3 (Methyl nitrate)

Rotational Constants (cm-1)
See section I.F.4 to change rotational constant units
A B C
0.39344 0.15703 0.11469
Rotational Constants from 1961Dix/Wil:191
Calculated rotational constants for CH3NO3 (Methyl nitrate).

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
rCH 1.095 5 8 1976Hellwege(II/7) out of plane H
rCH 1.088 5 6 1976Hellwege(II/7) in plane H
rCO 1.437 4 5 1976Hellwege(II/7)
rNO 1.402 1 4 1976Hellwege(II/7) from O with C
rNO 1.205 1 2 1976Hellwege(II/7)
rNO 1.208 1 3 1976Hellwege(II/7)
aHCO 110.4 4 5 8 1976Hellwege(II/7) to out of plane H
aHCO 103.4 4 5 6 1976Hellwege(II/7) to in plane H
aCON 112.72 1 4 5 1976Hellwege(II/7)
aONO 118.1 2 1 4 1976Hellwege(II/7)
aONO 112.38 3 1 4 1976Hellwege(II/7)
aONO 129.52 2 1 3 1976Hellwege(II/7)
picture of Methyl nitrate

Bond descriptions
Examples: C-C single bond, C=C, double bond, C#C triple bond, C:C aromatic bond
Bond Type Count
H-C 3
C-O 1
N-O 1
N=O 2

Atom x (Å) y (Å) z (Å)

Atom - Atom Distances (Å)
 

Calculated geometries for CH3NO3 (Methyl nitrate).


References
By selecting the following links, you may be leaving NIST webspace. We have provided these links to other web sites because they may have information that would be of interest to you. No inferences should be drawn on account of other sites being referenced, or not, from this page. There may be other web sites that are more appropriate for your purpose. NIST does not necessarily endorse the views expressed, or concur with the facts presented on these sites. Further, NIST does not endorse any commercial products that may be mentioned on these sites. Please address comments about this page to cccbdb@nist.gov.
squib reference DOI
1961Dix/Wil:191 Dixon, W.; Wilson, E. "Microwave Spectrum of Methyl Nitrate." Journal of Chemical Physics. 35, 191-198 (1961) 10.1063/1.1731890
1976Hellwege(II/7) Hellwege, KH and AM Hellwege (ed.). Landolt-Bornstein: Group II: Atomic and Molecular Physics Volume 7: Structure Data of Free Polyatomic Molecules. Springer-Verlag. Berlin. 1976.  

Got a better number? Please email us at cccbdb@nist.gov


Browse
PreviousNext