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

HF/6-311G*


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
N1 0.0000 0.5975 0.0000   0.5964 -0.0357 0.0000
O2 -1.1787 0.5382 0.0000   0.4669 -1.2088 0.0000
O3 0.6771 1.5506 0.0000   1.5882 0.5833 0.0000
O4 0.6790 -0.5463 0.0000   -0.5048 0.7104 0.0000
C5 -0.1038 -1.7378 0.0000   -1.7409 0.0001 0.0000
H6 0.6365 -2.5197 0.0000   -2.4772 0.7858 0.0000
H7 -0.7164 -1.7879 0.8855   -1.8275 -0.6084 0.8855
H8 -0.7164 -1.7879 -0.8855   -1.8275 -0.6084 -0.8855
Atom - Atom Distances (Å)
  N1 O2 O3 O4 C5 H6 H7 H8
N1 1.1802 1.1691 1.3302 2.3376 3.1815 2.6434 2.6434
O2 1.1802 2.1140 2.1512 2.5171 3.5561 2.5315 2.5315
O3 1.1691 2.1140 2.0968 3.3798 4.0704 3.7244 3.7244
O4 1.3302 2.1512 2.0968 1.4257 1.9738 2.0671 2.0671
C5 2.3376 2.5171 3.3798 1.4257 1.0767 1.0779 1.0779
H6 3.1815 3.5561 4.0704 1.9738 1.0767 1.7748 1.7748
H7 2.6434 2.5315 3.7244 2.0671 1.0779 1.7748 1.7709
H8 2.6434 2.5315 3.7244 2.0671 1.0779 1.7748 1.7709
Maximum atom distance is 4.0704Å 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 115.998 O2 N1 O3 128.270
O2 N1 O4 117.818 O3 N1 O4 113.912
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
O4 C5 H6 103.260 O4 C5 H7 110.544
O4 C5 H8 110.544 H6 C5 H7 110.916
H6 C5 H8 110.916 H7 C5 H8 110.467

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