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Geometry for CH3NO3 (Methyl nitrate) 1A' CS

1910171554
InChI=1S/CH3NO3/c1-5-2(3)4/h1H3 INChIKey=LRMHVVPPGGOAJQ-UHFFFAOYSA-N

B3LYPultrafine/cc-pVTZ


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
N1 0.0000 0.6256 0.0000   0.6239 0.0454 0.0000
O2 -1.2038 0.5683 0.0000   0.6542 -1.1594 0.0000
O3 0.7255 1.5766 0.0000   1.5197 0.8381 0.0000
O4 0.7095 -0.6040 0.0000   -0.6540 0.6638 0.0000
C5 -0.1447 -1.7579 0.0000   -1.7428 -0.2720 0.0000
H6 0.5548 -2.5897 0.0000   -2.6231 0.3653 0.0000
H7 -0.7680 -1.7843 0.8914   -1.7239 -0.8955 0.8914
H8 -0.7680 -1.7843 -0.8914   -1.7239 -0.8955 -0.8914
Atom - Atom Distances (Å)
  N1 O2 O3 O4 C5 H6 H7 H8
N1 1.2052 1.1961 1.4196 2.3879 3.2627 2.6818 2.6818
O2 1.2052 2.1769 2.2439 2.5559 3.6146 2.5533 2.5533
O3 1.1961 2.1769 2.1807 3.4462 4.1697 3.7843 3.7843
O4 1.4196 2.2439 2.1807 1.4357 1.9917 2.0906 2.0906
C5 2.3879 2.5559 3.4462 1.4357 1.0868 1.0880 1.0880
H6 3.2627 3.6146 4.1697 1.9917 1.0868 1.7869 1.7869
H7 2.6818 2.5533 3.7843 2.0906 1.0880 1.7869 1.7828
H8 2.6818 2.5533 3.7843 2.0906 1.0880 1.7869 1.7828
Maximum atom distance is 4.1697Å between atoms O3 and H6.
picture of Methyl nitrate
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
N1 O4 C5 113.500 O2 N1 O3 130.063
O2 N1 O4 117.262 O3 N1 O4 112.675
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
O4 C5 H6 103.421 O4 C5 H7 111.123
O4 C5 H8 111.123 H6 C5 H7 110.494
H6 C5 H8 110.494 H7 C5 H8 110.031

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