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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

B3LYP/3-21G


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
N1 0.0000 0.6429 0.0000   0.6411 0.0483 0.0000
O2 -1.2571 0.5316 0.0000   0.6244 -1.2136 0.0000
O3 0.7325 1.6543 0.0000   1.5947 0.8546 0.0000
O4 0.7760 -0.6372 0.0000   -0.6936 0.7260 0.0000
C5 -0.1592 -1.7821 0.0000   -1.7652 -0.2925 0.0000
H6 0.5160 -2.6390 0.0000   -2.6703 0.3164 0.0000
H7 -0.7862 -1.7790 0.8927   -1.7150 -0.9176 0.8927
H8 -0.7862 -1.7790 -0.8927   -1.7150 -0.9176 -0.8927
Atom - Atom Distances (Å)
  N1 O2 O3 O4 C5 H6 H7 H8
N1 1.2620 1.2488 1.4969 2.4303 3.3222 2.6983 2.6983
O2 1.2620 2.2845 2.3451 2.5610 3.6326 2.5214 2.5214
O3 1.2488 2.2845 2.2919 3.5503 4.2987 3.8589 3.8589
O4 1.4969 2.3451 2.2919 1.4784 2.0186 2.1311 2.1311
C5 2.4303 2.5610 3.5503 1.4784 1.0909 1.0910 1.0910
H6 3.3222 3.6326 4.2987 2.0186 1.0909 1.7978 1.7978
H7 2.6983 2.5214 3.8589 2.1311 1.0910 1.7978 1.7855
H8 2.6983 2.5214 3.8589 2.1311 1.0910 1.7978 1.7855
Maximum atom distance is 4.2987Å 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 109.532 O2 N1 O3 130.973
O2 N1 O4 116.165 O3 N1 O4 112.862
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
O4 C5 H6 102.521 O4 C5 H7 111.185
O4 C5 H8 111.185 H6 C5 H7 110.976
H6 C5 H8 110.976 H7 C5 H8 109.833

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