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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

MP3=FULL/6-31G*


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
N1 0.0000 0.6123 0.0000   0.6103 0.0500 0.0000
O2 -1.2105 0.5810 0.0000   0.6779 -1.1591 0.0000
O3 0.7534 1.5530 0.0000   1.4863 0.8776 0.0000
O4 0.6712 -0.5686 0.0000   -0.6215 0.6225 0.0000
C5 -0.1333 -1.7671 0.0000   -1.7504 -0.2770 0.0000
H6 0.5955 -2.5731 0.0000   -2.6131 0.3835 0.0000
H7 -0.7539 -1.8166 0.8910   -1.7490 -0.8996 0.8910
H8 -0.7539 -1.8166 -0.8910   -1.7490 -0.8996 -0.8910
Atom - Atom Distances (Å)
  N1 O2 O3 O4 C5 H6 H7 H8
N1 1.2109 1.2051 1.3584 2.3832 3.2406 2.6948 2.6948
O2 1.2109 2.1913 2.2051 2.5835 3.6346 2.5983 2.5983
O3 1.2051 2.1913 2.1232 3.4365 4.1291 3.7973 3.7973
O4 1.3584 2.2051 2.1232 1.4434 2.0059 2.0933 2.0933
C5 2.3832 2.5835 3.4365 1.4434 1.0866 1.0870 1.0870
H6 3.2406 3.6346 4.1291 2.0059 1.0866 1.7852 1.7852
H7 2.6948 2.5983 3.7973 2.0933 1.0870 1.7852 1.7820
H8 2.6948 2.5983 3.7973 2.0933 1.0870 1.7852 1.7820
Maximum atom distance is 4.1291Å 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 116.520 O2 N1 O3 130.174
O2 N1 O4 118.127 O3 N1 O4 111.699
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
O4 C5 H6 104.012 O4 C5 H7 110.853
O4 C5 H8 110.853 H6 C5 H7 110.436
H6 C5 H8 110.436 H7 C5 H8 110.115

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