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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

BLYP/3-21G


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
N1 0.0000 0.6640 0.0000   0.6623 0.0476 0.0000
O2 -1.2766 0.5545 0.0000   0.6445 -1.2336 0.0000
O3 0.7628 1.6762 0.0000   1.6173 0.8809 0.0000
O4 0.7951 -0.6758 0.0000   -0.7311 0.7446 0.0000
C5 -0.1824 -1.8038 0.0000   -1.7861 -0.3111 0.0000
H6 0.4745 -2.6856 0.0000   -2.7127 0.2809 0.0000
H7 -0.8156 -1.7895 0.8989   -1.7265 -0.9416 0.8989
H8 -0.8156 -1.7895 -0.8989   -1.7265 -0.9416 -0.8989
Atom - Atom Distances (Å)
  N1 O2 O3 O4 C5 H6 H7 H8
N1 1.2813 1.2675 1.5580 2.4745 3.3830 2.7373 2.7373
O2 1.2813 2.3275 2.4095 2.5998 3.6830 2.5524 2.5524
O3 1.2675 2.3275 2.3523 3.6061 4.3713 3.9129 3.9129
O4 1.5580 2.4095 2.3523 1.4925 2.0351 2.1546 2.1546
C5 2.4745 2.5998 3.6061 1.4925 1.0995 1.0996 1.0996
H6 3.3830 3.6830 4.3713 2.0351 1.0995 1.8097 1.8097
H7 2.7373 2.5524 3.9129 2.1546 1.0996 1.8097 1.7977
H8 2.7373 2.5524 3.9129 2.1546 1.0996 1.8097 1.7977
Maximum atom distance is 4.3713Å 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 108.404 O2 N1 O3 131.904
O2 N1 O4 115.784 O3 N1 O4 112.312
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
O4 C5 H6 102.408 O4 C5 H7 111.548
O4 C5 H8 111.548 H6 C5 H7 110.759
H6 C5 H8 110.759 H7 C5 H8 109.660

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