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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

PBEPBE/cc-pVDZ


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
N1 0.0000 0.6406 0.0000   0.6386 0.0507 0.0000
O2 -1.2153 0.5783 0.0000   0.6727 -1.1657 0.0000
O3 0.7506 1.5871 0.0000   1.5226 0.8739 0.0000
O4 0.7257 -0.6351 0.0000   -0.6905 0.6731 0.0000
C5 -0.1654 -1.7581 0.0000   -1.7395 -0.3041 0.0000
H6 0.5173 -2.6286 0.0000   -2.6613 0.3076 0.0000
H7 -0.8060 -1.7746 0.9053   -1.7052 -0.9439 0.9053
H8 -0.8060 -1.7746 -0.9053   -1.7052 -0.9439 -0.9053
Atom - Atom Distances (Å)
  N1 O2 O3 O4 C5 H6 H7 H8
N1 1.2169 1.2080 1.4676 2.4044 3.3098 2.7022 2.7022
O2 1.2169 2.2096 2.2890 2.5615 3.6450 2.5541 2.5541
O3 1.2080 2.2096 2.2222 3.4683 4.2221 3.8135 3.8135
O4 1.4676 2.2890 2.2222 1.4337 2.0044 2.1128 2.1128
C5 2.4044 2.5615 3.4683 1.4337 1.1062 1.1091 1.1091
H6 3.3098 3.6450 4.2221 2.0044 1.1062 1.8166 1.8166
H7 2.7022 2.5541 3.8135 2.1128 1.1091 1.8166 1.8106
H8 2.7022 2.5541 3.8135 2.1128 1.1091 1.8166 1.8106
Maximum atom distance is 4.2221Å 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 111.937 O2 N1 O3 131.348
O2 N1 O4 116.701 O3 N1 O4 111.951
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
O4 C5 H6 103.459 O4 C5 H7 111.750
O4 C5 H8 111.750 H6 C5 H7 110.169
H6 C5 H8 110.169 H7 C5 H8 109.421

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