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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/cc-pVTZ


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
N1 0.0000 0.6088 0.0000   0.6068 -0.0491 0.0000
O2 -1.2076 0.5497 0.0000   0.4505 -1.2480 0.0000
O3 0.7488 1.5507 0.0000   1.6060 0.6212 0.0000
O4 0.6837 -0.5649 0.0000   -0.5079 0.7271 0.0000
C5 -0.1405 -1.7398 0.0000   -1.7454 0.0003 0.0000
H6 0.5632 -2.5588 0.0000   -2.5050 0.7678 0.0000
H7 -0.7597 -1.7737 0.8849   -1.8292 -0.6142 0.8849
H8 -0.7597 -1.7737 -0.8849   -1.8292 -0.6142 -0.8849
Atom - Atom Distances (Å)
  N1 O2 O3 O4 C5 H6 H7 H8
N1 1.2090 1.2032 1.3583 2.3527 3.2172 2.6526 2.6526
O2 1.2090 2.1976 2.1953 2.5259 3.5774 2.5262 2.5262
O3 1.2032 2.1976 2.1166 3.4085 4.1136 3.7563 3.7563
O4 1.3583 2.1953 2.1166 1.4352 1.9975 2.0803 2.0803
C5 2.3527 2.5259 3.4085 1.4352 1.0798 1.0806 1.0806
H6 3.2172 3.5774 4.1136 1.9975 1.0798 1.7747 1.7747
H7 2.6526 2.5262 3.7563 2.0803 1.0806 1.7747 1.7698
H8 2.6526 2.5262 3.7563 2.0803 1.0806 1.7747 1.7698
Maximum atom distance is 4.1136Å 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 114.723 O2 N1 O3 131.286
O2 N1 O4 117.421 O3 N1 O4 111.294
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
O4 C5 H6 104.276 O4 C5 H7 110.783
O4 C5 H8 110.783 H6 C5 H7 110.465
H6 C5 H8 110.465 H7 C5 H8 109.955

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