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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

MP2/LANL2DZ


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
N1 0.0000 0.6471 0.0000   0.6454 0.0471 0.0000
O2 -1.2827 0.5826 0.0000   0.6744 -1.2369 0.0000
O3 0.7662 1.6712 0.0000   1.6109 0.8859 0.0000
O4 0.7544 -0.6448 0.0000   -0.6980 0.7055 0.0000
C5 -0.1534 -1.8397 0.0000   -1.8236 -0.2870 0.0000
H6 0.5722 -2.6636 0.0000   -2.6982 0.3767 0.0000
H7 -0.7777 -1.8498 0.9048   -1.7883 -0.9103 0.9048
H8 -0.7777 -1.8498 -0.9048   -1.7883 -0.9103 -0.9048
Atom - Atom Distances (Å)
  N1 O2 O3 O4 C5 H6 H7 H8
N1 1.2843 1.2790 1.4960 2.4915 3.3597 2.7673 2.7673
O2 1.2843 2.3202 2.3783 2.6725 3.7387 2.6439 2.6439
O3 1.2790 2.3202 2.3159 3.6293 4.3391 3.9496 3.9496
O4 1.4960 2.3783 2.3159 1.5007 2.0270 2.1490 2.1490
C5 2.4915 2.6725 3.6293 1.5007 1.0979 1.0992 1.0992
H6 3.3597 3.7387 4.3391 2.0270 1.0979 1.8174 1.8174
H7 2.7673 2.6439 3.9496 2.1490 1.0992 1.8174 1.8095
H8 2.7673 2.6439 3.9496 2.1490 1.0992 1.8174 1.8095
Maximum atom distance is 4.3391Å 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 112.488 O2 N1 O3 129.684
O2 N1 O4 117.405 O3 N1 O4 112.911
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
O4 C5 H6 101.403 O4 C5 H7 110.541
O4 C5 H8 110.541 H6 C5 H7 111.616
H6 C5 H8 111.616 H7 C5 H8 110.788

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