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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

HF/6-311+G(3df,2p)


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
N1 0.0000 0.5955 0.0000   0.5947 0.0304 0.0000
O2 -1.1768 0.5350 0.0000   0.5943 -1.1480 0.0000
O3 0.6738 1.5503 0.0000   1.5139 0.7520 0.0000
O4 0.6780 -0.5436 0.0000   -0.5775 0.6494 0.0000
C5 -0.1017 -1.7349 0.0000   -1.7275 -0.1901 0.0000
H6 0.6380 -2.5175 0.0000   -2.5468 0.5087 0.0000
H7 -0.7138 -1.7873 0.8852   -1.7485 -0.8040 0.8852
H8 -0.7138 -1.7873 -0.8852   -1.7485 -0.8040 -0.8852
Atom - Atom Distances (Å)
  N1 O2 O3 O4 C5 H6 H7 H8
N1 1.1784 1.1686 1.3256 2.3326 3.1777 2.6402 2.6402
O2 1.1784 2.1108 2.1457 2.5116 3.5512 2.5280 2.5280
O3 1.1686 2.1108 2.0939 3.3755 4.0679 3.7213 3.7213
O4 1.3256 2.1457 2.0939 1.4238 1.9743 2.0658 2.0658
C5 2.3326 2.5116 3.3755 1.4238 1.0769 1.0775 1.0775
H6 3.1777 3.5512 4.0679 1.9743 1.0769 1.7732 1.7732
H7 2.6402 2.5280 3.7213 2.0658 1.0775 1.7732 1.7704
H8 2.6402 2.5280 3.7213 2.0658 1.0775 1.7732 1.7704
Maximum atom distance is 4.0679Å 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 116.031 O2 N1 O3 128.150
O2 N1 O4 117.822 O3 N1 O4 114.029
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
O4 C5 H6 103.408 O4 C5 H7 110.595
O4 C5 H8 110.595 H6 C5 H7 110.787
H6 C5 H8 110.787 H7 C5 H8 110.481

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