return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry

Geometry for CH3NO3 (Methyl nitrate) 1A' CS

1910171554
InChI=1S/CH3NO3/c1-5-2(3)4/h1H3 INChIKey=LRMHVVPPGGOAJQ-UHFFFAOYSA-N

B3LYP/TZVP


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
N1 0.0000 0.6296 0.0000   0.6280 -0.0450 0.0000
O2 -1.2061 0.5752 0.0000   0.4875 -1.2442 0.0000
O3 0.7278 1.5803 0.0000   1.6283 0.6128 0.0000
O4 0.7110 -0.6102 0.0000   -0.5577 0.7529 0.0000
C5 -0.1466 -1.7649 0.0000   -1.7709 -0.0199 0.0000
H6 0.5558 -2.5956 0.0000   -2.5491 0.7401 0.0000
H7 -0.7691 -1.7922 0.8934   -1.8427 -0.6389 0.8934
H8 -0.7691 -1.7922 -0.8934   -1.8427 -0.6389 -0.8934
Atom - Atom Distances (Å)
  N1 O2 O3 O4 C5 H6 H7 H8
N1 1.2073 1.1973 1.4292 2.3990 3.2727 2.6935 2.6935
O2 1.2073 2.1794 2.2540 2.5689 3.6275 2.5679 2.5679
O3 1.1973 2.1794 2.1905 3.4576 4.1794 3.7964 3.7964
O4 1.4292 2.2540 2.1905 1.4384 1.9914 2.0943 2.0943
C5 2.3990 2.5689 3.4576 1.4384 1.0878 1.0892 1.0892
H6 3.2727 3.6275 4.1794 1.9914 1.0878 1.7886 1.7886
H7 2.6935 2.5679 3.7964 2.0943 1.0892 1.7886 1.7868
H8 2.6935 2.5679 3.7964 2.0943 1.0892 1.7886 1.7868
Maximum atom distance is 4.1794Å 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 113.564 O2 N1 O3 130.014
O2 N1 O4 117.257 O3 N1 O4 112.730
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
O4 C5 H6 103.180 O4 C5 H7 111.153
O4 C5 H8 111.153 H6 C5 H7 110.482
H6 C5 H8 110.482 H7 C5 H8 110.211

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