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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/6-31G


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
N1 0.0000 0.6108 0.0000   0.6100 -0.0309 0.0000
O2 -1.2202 0.5505 0.0000   0.4881 -1.2465 0.0000
O3 0.6861 1.6003 0.0000   1.6329 0.6044 0.0000
O4 0.6947 -0.5601 0.0000   -0.5242 0.7221 0.0000
C5 -0.0922 -1.7947 0.0000   -1.7970 -0.0014 0.0000
H6 0.6687 -2.5528 0.0000   -2.5158 0.7968 0.0000
H7 -0.6997 -1.8402 0.8861   -1.8732 -0.6059 0.8861
H8 -0.6997 -1.8402 -0.8861   -1.8732 -0.6059 -0.8861
Atom - Atom Distances (Å)
  N1 O2 O3 O4 C5 H6 H7 H8
N1 1.2217 1.2041 1.3614 2.4072 3.2335 2.6985 2.6985
O2 1.2217 2.1763 2.2136 2.6023 3.6329 2.6022 2.6022
O3 1.2041 2.1763 2.1604 3.4831 4.1532 3.8135 3.8135
O4 1.3614 2.2136 2.1604 1.4640 1.9929 2.0900 2.0900
C5 2.4072 2.6023 3.4831 1.4640 1.0741 1.0753 1.0753
H6 3.2335 3.6329 4.1532 1.9929 1.0741 1.7792 1.7792
H7 2.6985 2.6022 3.8135 2.0900 1.0753 1.7792 1.7722
H8 2.6985 2.6022 3.8135 2.0900 1.0753 1.7792 1.7722
Maximum atom distance is 4.1532Å 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 116.808 O2 N1 O3 127.565
O2 N1 O4 117.851 O3 N1 O4 114.584
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
O4 C5 H6 102.386 O4 C5 H7 109.837
O4 C5 H8 109.837 H6 C5 H7 111.736
H6 C5 H8 111.736 H7 C5 H8 110.979

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