return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry

Geometry for CH3NO3 (Methyl nitrate) 1A' CS

1910171554
InChI=1S/CH3NO3/c1-5-2(3)4/h1H3 INChIKey=LRMHVVPPGGOAJQ-UHFFFAOYSA-N

B1B95/cc-pVDZ


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
N1 0.0000 0.6162 0.0000   0.6145 0.0456 0.0000
O2 -1.2010 0.5422 0.0000   0.6295 -1.1576 0.0000
O3 0.7129 1.5738 0.0000   1.5168 0.8274 0.0000
O4 0.7127 -0.5917 0.0000   -0.6427 0.6670 0.0000
C5 -0.1374 -1.7351 0.0000   -1.7202 -0.2654 0.0000
H6 0.5647 -2.5754 0.0000   -2.6101 0.3727 0.0000
H7 -0.7686 -1.7609 0.8974   -1.6992 -0.8967 0.8974
H8 -0.7686 -1.7609 -0.8974   -1.6992 -0.8967 -0.8974
Atom - Atom Distances (Å)
  N1 O2 O3 O4 C5 H6 H7 H8
N1 1.2033 1.1939 1.4024 2.3553 3.2411 2.6545 2.6545
O2 1.2033 2.1742 2.2244 2.5134 3.5829 2.5093 2.5093
O3 1.1939 2.1742 2.1655 3.4165 4.1518 3.7577 3.7577
O4 1.4024 2.2244 2.1655 1.4249 1.9892 2.0897 2.0897
C5 2.3553 2.5134 3.4165 1.4249 1.0950 1.0974 1.0974
H6 3.2411 3.5829 4.1518 1.9892 1.0950 1.8018 1.8018
H7 2.6545 2.5093 3.7577 2.0897 1.0974 1.8018 1.7948
H8 2.6545 2.5093 3.7577 2.0897 1.0974 1.8018 1.7948
Maximum atom distance is 4.1518Å 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 112.828 O2 N1 O3 130.192
O2 N1 O4 117.018 O3 N1 O4 112.790
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
O4 C5 H6 103.488 O4 C5 H7 111.220
O4 C5 H8 111.220 H6 C5 H7 110.536
H6 C5 H8 110.536 H7 C5 H8 109.715

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