return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Home > Geometry > Experimental > Experimental Geometries OR Experimental > Geometry > Experimental Geometries

Listing of experimental geometry data for CH3ONO (Methyl nitrite)

Rotational Constants (cm-1)

See section I.F.4 to change rotational constant units
Rotational Constants from
Calculated rotational constants for CH3ONO (Methyl nitrite).

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
rNO 1.182 6 7 1998Kuc cis structure
rNO 1.398 2 6 1998Kuc rs value, cis structure
rCO 1.437 1 2 1998Kuc cis structure
rCH 1.102 1 4 1998Kuc out of plane, assumed
rCH 1.090 1 3 1998Kuc inb-plane CH, assumed
aONO 114.8 2 6 7 1998Kuc cis structure
aCON 114.7 1 2 6 1998Kuc cis structure
aHCO 101.8 2 1 3 1998Kuc in plane H
aHCO 109.95 2 1 4 1998Kuc out of plane H
aHCH 108.1 4 1 5 1998Kuc out of plane Hs
aHCH 113.44 3 1 4 1998Kuc fro symmetry, in plane to out of plane Hs
picture of Methyl nitrite

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 1
Atom x (Å) y (Å) z (Å)

Atom - Atom Distances (Å)

Calculated geometries for CH3ONO (Methyl nitrite).
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
squib reference DOI
1998Kuc K Kuchitsu(ed) "Structure of Free Polyatomic Molecules - Basic Data" Springer, Berlin, 1998 10.1007/978-3-642-45748-7 

Got a better number? Please email us at