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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

B3LYP/CEP-121G*


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
N1 0.0000 0.6508 0.0000   0.6496 0.0389 0.0000
O2 -1.2275 0.5772 0.0000   0.6494 -1.1909 0.0000
O3 0.7176 1.6377 0.0000   1.5920 0.8141 0.0000
O4 0.7336 -0.5693 0.0000   -0.6120 0.6983 0.0000
C5 -0.1166 -1.7495 0.0000   -1.7394 -0.2208 0.0000
H6 0.6051 -2.5706 0.0000   -2.6021 0.4506 0.0000
H7 -0.7405 -1.7796 0.8980   -1.7322 -0.8454 0.8980
H8 -0.7405 -1.7796 -0.8980   -1.7322 -0.8454 -0.8980
Atom - Atom Distances (Å)
  N1 O2 O3 O4 C5 H6 H7 H8
N1 1.2297 1.2203 1.4236 2.4031 3.2777 2.6947 2.6947
O2 1.2297 2.2155 2.2716 2.5783 3.6423 2.5686 2.5686
O3 1.2203 2.2155 2.2071 3.4884 4.2098 3.8224 3.8224
O4 1.4236 2.2716 2.2071 1.4545 2.0054 2.1081 2.1081
C5 2.4031 2.5783 3.4884 1.4545 1.0932 1.0939 1.0939
H6 3.2777 3.6423 4.2098 2.0054 1.0932 1.8008 1.8008
H7 2.6947 2.5686 3.8224 2.1081 1.0939 1.8008 1.7960
H8 2.6947 2.5686 3.8224 2.1081 1.0939 1.8008 1.7960
Maximum atom distance is 4.2098Å 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 113.217 O2 N1 O3 129.452
O2 N1 O4 117.586 O3 N1 O4 112.962
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
O4 C5 H6 102.920 O4 C5 H7 110.837
O4 C5 H8 110.837 H6 C5 H7 110.846
H6 C5 H8 110.846 H7 C5 H8 110.357

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