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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

G4
This model chemistry uses a geometry from B3LYP/6-31G(2df,p)


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
N1 0.0000 0.6211 0.0000   0.6190 0.0511 0.0000
O2 -1.2069 0.5584 0.0000   0.6559 -1.1569 0.0000
O3 0.7230 1.5785 0.0000   1.5136 0.8505 0.0000
O4 0.7120 -0.5991 0.0000   -0.6557 0.6602 0.0000
C5 -0.1413 -1.7513 0.0000   -1.7337 -0.2850 0.0000
H6 0.5604 -2.5865 0.0000   -2.6238 0.3455 0.0000
H7 -0.7684 -1.7775 0.8936   -1.7082 -0.9121 0.8936
H8 -0.7684 -1.7775 -0.8936   -1.7082 -0.9121 -0.8936
Atom - Atom Distances (Å)
  N1 O2 O3 O4 C5 H6 H7 H8
N1 1.2085 1.1997 1.4127 2.3766 3.2561 2.6725 2.6725
O2 1.2085 2.1829 2.2410 2.5437 3.6074 2.5392 2.5392
O3 1.1997 2.1829 2.1776 3.4401 4.1681 3.7796 3.7796
O4 1.4127 2.2410 2.1776 1.4337 1.9931 2.0925 2.0925
C5 2.3766 2.5437 3.4401 1.4337 1.0908 1.0920 1.0920
H6 3.2561 3.6074 4.1681 1.9931 1.0908 1.7940 1.7940
H7 2.6725 2.5392 3.7796 2.0925 1.0920 1.7940 1.7872
H8 2.6725 2.5392 3.7796 2.0925 1.0920 1.7940 1.7872
Maximum atom distance is 4.1681Å 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 114.675 O2 N1 O3 129.235
O2 N1 O4 117.505 O3 N1 O4 113.260
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
O4 C5 H6 103.628 O4 C5 H7 110.853
O4 C5 H8 110.853 H6 C5 H7 110.735
H6 C5 H8 110.735 H7 C5 H8 109.906

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