National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 18October 2016
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 CH3NO3 (Methyl nitrate)

Rotational Constants (cm-1)

See section I.F.4 to change rotational constant units
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).
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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.  

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