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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/Def2TZVPP


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
N1 0.0000 0.6085 0.0000   0.6075 -0.0362 0.0000
O2 -1.1825 0.5962 0.0000   0.5248 -1.2159 0.0000
O3 0.7467 1.5187 0.0000   1.5604 0.6550 0.0000
O4 0.6411 -0.5521 0.0000   -0.5130 0.6728 0.0000
C5 -0.1297 -1.7617 0.0000   -1.7663 -0.0247 0.0000
H6 0.6155 -2.5388 0.0000   -2.4977 0.7654 0.0000
H7 -0.7394 -1.8264 0.8841   -1.8672 -0.6295 0.8841
H8 -0.7394 -1.8264 -0.8841   -1.8672 -0.6295 -0.8841
Atom - Atom Distances (Å)
  N1 O2 O3 O4 C5 H6 H7 H8
N1 1.1826 1.1772 1.3259 2.3738 3.2070 2.6940 2.6940
O2 1.1826 2.1384 2.1550 2.5823 3.6140 2.6167 2.6167
O3 1.1772 2.1384 2.0735 3.3955 4.0596 3.7656 3.7656
O4 1.3259 2.1550 2.0735 1.4343 1.9868 2.0764 2.0764
C5 2.3738 2.5823 3.3955 1.4343 1.0767 1.0759 1.0759
H6 3.2070 3.6140 4.0596 1.9868 1.0767 1.7678 1.7678
H7 2.6940 2.6167 3.7656 2.0764 1.0759 1.7678 1.7683
H8 2.6940 2.6167 3.7656 2.0764 1.0759 1.7678 1.7683
Maximum atom distance is 4.0596Å 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 118.578 O2 N1 O3 129.963
O2 N1 O4 118.316 O3 N1 O4 111.721
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
O4 C5 H6 103.690 O4 C5 H7 110.808
O4 C5 H8 110.808 H6 C5 H7 110.416
H6 C5 H8 110.416 H7 C5 H8 110.520

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