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Geometry for CH3ONO (Methyl nitrite) 1A' CS cis

1910171554
InChI=1S/CH3NO2/c1-4-2-3/h1H3 INChIKey=BLLFVUPNHCTMSV-UHFFFAOYSA-N

BLYP/aug-cc-pVDZ


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 1.3431 0.3712 0.0000   -1.2879 0.5319 0.0000
O2 0.0000 0.9258 0.0000   -0.5686 -0.7307 0.0000
H3 2.0083 1.2481 0.0000   -2.3515 0.2484 0.0000
H4 1.5085 -0.2471 0.9017   -1.0388 1.1214 0.9017
H5 1.5085 -0.2471 -0.9017   -1.0388 1.1214 -0.9017
N6 -1.0796 -0.0902 0.0000   0.9075 -0.5919 0.0000
O7 -0.6908 -1.2195 0.0000   1.2941 0.5382 0.0000
Atom - Atom Distances (Å)
  C1 O2 H3 H4 H5 N6 O7
C1 1.4531 1.1008 1.1057 1.1057 2.4663 2.5820
O2 1.4531 2.0340 2.1129 2.1129 1.4826 2.2538
H3 1.1008 2.0340 1.8162 1.8162 3.3656 3.6571
H4 1.1057 2.1129 1.8162 1.8033 2.7452 2.5682
H5 1.1057 2.1129 1.8162 1.8033 2.7452 2.5682
N6 2.4663 1.4826 3.3656 2.7452 2.7452 1.1944
O7 2.5820 2.2538 3.6571 2.5682 2.5682 1.1944
Maximum atom distance is 3.6571Å between atoms H3 and O7.
picture of Methyl nitrite
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 O2 N6 114.299 O2 N6 O7 114.261
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
O2 C1 H3 104.747 O2 C1 H4 110.593
O2 C1 H5 110.593 H3 C1 H4 110.795
H3 C1 H5 110.795 H4 C1 H5 109.264

For information on specific bond angles or dihedrals see the geometry comparison page in section Comparisons > Geometry > Bonds, angles.