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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

wB97X-D/TZVP


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
N1 0.0000 0.6156 0.0000   0.6141 -0.0429 0.0000
O2 -1.2039 0.5950 0.0000   0.5097 -1.2425 0.0000
O3 0.7570 1.5444 0.0000   1.5934 0.6475 0.0000
O4 0.6622 -0.5716 0.0000   -0.5241 0.7005 0.0000
C5 -0.1344 -1.7710 0.0000   -1.7761 -0.0107 0.0000
H6 0.5933 -2.5754 0.0000   -2.5278 0.7713 0.0000
H7 -0.7544 -1.8252 0.8898   -1.8733 -0.6254 0.8898
H8 -0.7544 -1.8252 -0.8898   -1.8733 -0.6254 -0.8898
Atom - Atom Distances (Å)
  N1 O2 O3 O4 C5 H6 H7 H8
N1 1.2041 1.1982 1.3594 2.3904 3.2457 2.7053 2.7053
O2 1.2041 2.1786 2.2008 2.5965 3.6444 2.6175 2.6175
O3 1.1982 2.1786 2.1182 3.4332 4.1231 3.7987 3.7987
O4 1.3594 2.2008 2.1182 1.4399 2.0050 2.0905 2.0905
C5 2.3904 2.5965 3.4332 1.4399 1.0847 1.0859 1.0859
H6 3.2457 3.6444 4.1231 2.0050 1.0847 1.7807 1.7807
H7 2.7053 2.6175 3.7987 2.0905 1.0859 1.7807 1.7797
H8 2.7053 2.6175 3.7987 2.0905 1.0859 1.7807 1.7797
Maximum atom distance is 4.1231Å 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 117.253 O2 N1 O3 130.158
O2 N1 O4 118.173 O3 N1 O4 111.669
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
O4 C5 H6 104.270 O4 C5 H7 110.945
O4 C5 H8 110.945 H6 C5 H7 110.244
H6 C5 H8 110.244 H7 C5 H8 110.065

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