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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/6-31+G**


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
N1 0.0000 0.6181 0.0000   0.6160 0.0513 0.0000
O2 -1.2241 0.5480 0.0000   0.6476 -1.1744 0.0000
O3 0.7307 1.5949 0.0000   1.5287 0.8605 0.0000
O4 0.7208 -0.6014 0.0000   -0.6591 0.6684 0.0000
C5 -0.1429 -1.7554 0.0000   -1.7374 -0.2881 0.0000
H6 0.5617 -2.5795 0.0000   -2.6173 0.3457 0.0000
H7 -0.7617 -1.7733 0.8920   -1.7040 -0.9062 0.8920
H8 -0.7617 -1.7733 -0.8920   -1.7040 -0.9062 -0.8920
Atom - Atom Distances (Å)
  N1 O2 O3 O4 C5 H6 H7 H8
N1 1.2261 1.2199 1.4166 2.3778 3.2466 2.6636 2.6636
O2 1.2261 2.2175 2.2591 2.5445 3.6014 2.5294 2.5294
O3 1.2199 2.2175 2.1963 3.4623 4.1778 3.7904 3.7904
O4 1.4166 2.2591 2.1963 1.4414 1.9846 2.0897 2.0897
C5 2.3778 2.5445 3.4623 1.4414 1.0843 1.0858 1.0858
H6 3.2466 3.6014 4.1778 1.9846 1.0843 1.7881 1.7881
H7 2.6636 2.5294 3.7904 2.0897 1.0858 1.7881 1.7840
H8 2.6636 2.5294 3.7904 2.0897 1.0858 1.7881 1.7840
Maximum atom distance is 4.1778Å 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 112.602 O2 N1 O3 130.080
O2 N1 O4 117.306 O3 N1 O4 112.614
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
O4 C5 H6 102.660 O4 C5 H7 110.775
O4 C5 H8 110.775 H6 C5 H7 110.964
H6 C5 H8 110.964 H7 C5 H8 110.479

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