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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

B3PW91/cc-pVTZ


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
N1 0.0000 0.6191 0.0000   0.6173 0.0474 0.0000
O2 -1.1999 0.5564 0.0000   0.6466 -1.1538 0.0000
O3 0.7178 1.5717 0.0000   1.5121 0.8360 0.0000
O4 0.7077 -0.5954 0.0000   -0.6479 0.6600 0.0000
C5 -0.1396 -1.7448 0.0000   -1.7290 -0.2727 0.0000
H6 0.5603 -2.5777 0.0000   -2.6130 0.3614 0.0000
H7 -0.7640 -1.7738 0.8920   -1.7101 -0.8975 0.8920
H8 -0.7640 -1.7738 -0.8920   -1.7101 -0.8975 -0.8920
Atom - Atom Distances (Å)
  N1 O2 O3 O4 C5 H6 H7 H8
N1 1.2015 1.1928 1.4057 2.3680 3.2455 2.6656 2.6656
O2 1.2015 2.1699 2.2283 2.5337 3.5945 2.5328 2.5328
O3 1.1928 2.1699 2.1671 3.4255 4.1523 3.7661 3.7661
O4 1.4057 2.2283 2.1671 1.4279 1.9877 2.0857 2.0857
C5 2.3680 2.5337 3.4255 1.4279 1.0879 1.0893 1.0893
H6 3.2455 3.5945 4.1523 1.9877 1.0879 1.7877 1.7877
H7 2.6656 2.5328 3.7661 2.0857 1.0893 1.7877 1.7840
H8 2.6656 2.5328 3.7661 2.0857 1.0893 1.7877 1.7840
Maximum atom distance is 4.1523Å 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 113.376 O2 N1 O3 129.993
O2 N1 O4 117.236 O3 N1 O4 112.771
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
O4 C5 H6 103.564 O4 C5 H7 111.198
O4 C5 H8 111.198 H6 C5 H7 110.391
H6 C5 H8 110.391 H7 C5 H8 109.953

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