National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 22May 2022
NIST Standard Reference Database 101
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IIExperimental data
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XIXIndex of properties
XXH-bond dimers
XXIOddities
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II.A.3. (XII.A.1.)

Listing of experimental geometry data for CH3NO (nitrosomethane)

Rotational Constants (cm-1)


See section I.F.4 to change rotational constant units
A B C
2.04421 0.38202 0.34205
Rotational Constants from 1978Tur/Cox:533-559
Calculated rotational constants for CH3NO (nitrosomethane).

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 1.211 2 3 1978Tur/Cox:533-559
rCN 1.482 1 2 1978Tur/Cox:533-559
rCH 1.094 1 4 1978Tur/Cox:533-559 symmetric H
rCH 1.092 1 5 1978Tur/Cox:533-559 out of plane
aCNO 113.16 1 2 3 1978Tur/Cox:533-559
aHCN 111.08 2 1 4 1978Tur/Cox:533-559
aHCN 107.26 2 1 5 1978Tur/Cox:533-559 out of plane H
aHCH 109.27 5 1 6 1978Tur/Cox:533-559 out of plane Hs
picture of nitrosomethane

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-N 1
N=O 1

Atom x (Å) y (Å) z (Å)
C1 -1.1864 -0.1800 0.0000
N2 0.1245 0.5113 0.0000
O3 1.0653 -0.2516 0.0000
H4 -1.0582 -1.2665 0.0000
H5 -1.7261 0.1489 0.8905
H6 -1.7261 0.1489 -0.8905

Atom - Atom Distances (Å)

  C1 N2 O3 H4 H5 H6
C11.48202.25281.09401.09201.0920
N21.48201.21122.13532.08542.0854
O32.25281.21122.35362.95722.9572
H41.09402.13532.35361.80071.8007
H51.09202.08542.95721.80071.7810
H61.09202.08542.95721.80071.7810

Calculated geometries for CH3NO (nitrosomethane).
References
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squib reference DOI
1978Tur/Cox:533-559 PH Turner, AP Cox "Microwave spectrum, structure, dipole moment and centrifugal distortion of nitrosomethane. Dipole moment of acetaldehyde" J. Chem. Soc., Faraday Trans. 2, 1978,74, 533-559 10.1039/F29787400533

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