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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

MP2=FULL/6-311G*


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
N1 0.0000 0.6176 0.0000   0.6147 0.0593 0.0000
O2 -1.2093 0.5535 0.0000   0.6670 -1.1506 0.0000
O3 0.7271 1.5776 0.0000   1.5005 0.8752 0.0000
O4 0.7134 -0.5994 0.0000   -0.6652 0.6526 0.0000
C5 -0.1445 -1.7441 0.0000   -1.7222 -0.3113 0.0000
H6 0.5552 -2.5765 0.0000   -2.6179 0.3053 0.0000
H7 -0.7689 -1.7674 0.8924   -1.6854 -0.9351 0.8924
H8 -0.7689 -1.7674 -0.8924   -1.6854 -0.9351 -0.8924
Atom - Atom Distances (Å)
  N1 O2 O3 O4 C5 H6 H7 H8
N1 1.2110 1.2043 1.4107 2.3661 3.2420 2.6600 2.6600
O2 1.2110 2.1905 2.2419 2.5323 3.5931 2.5252 2.5252
O3 1.2043 2.1905 2.1771 3.4341 4.1577 3.7714 3.7714
O4 1.4107 2.2419 2.1771 1.4305 1.9834 2.0876 2.0876
C5 2.3661 2.5323 3.4341 1.4305 1.0875 1.0894 1.0894
H6 3.2420 3.5931 4.1577 1.9834 1.0875 1.7901 1.7901
H7 2.6600 2.5252 3.7714 2.0876 1.0894 1.7901 1.7848
H8 2.6600 2.5252 3.7714 2.0876 1.0894 1.7901 1.7848
Maximum atom distance is 4.1577Å 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 112.770 O2 N1 O3 130.171
O2 N1 O4 117.347 O3 N1 O4 112.482
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
O4 C5 H6 103.099 O4 C5 H7 111.153
O4 C5 H8 111.153 H6 C5 H7 110.639
H6 C5 H8 110.639 H7 C5 H8 109.997

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