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Geometry for C2H3NO (Nitrosoethylene) 1A' CS

1910171554
InChI=1S/C2H3NO/c1-2-3-4/h2H,1H2 INChIKey=

PBEPBEultrafine/TZVP


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 1.2154 1.2221 0.0000   0.1539 1.7167 0.0000
C2 0.0000 0.6534 0.0000   0.5003 0.4203 0.0000
N3 -0.0445 -0.7778 0.0000   -0.5669 -0.5344 0.0000
O4 -1.1847 -1.2360 0.0000   -0.1844 -1.7021 0.0000
H5 2.1029 0.5851 0.0000   -0.9047 1.9865 0.0000
H6 1.3496 2.3039 0.0000   0.8959 2.5153 0.0000
H7 -0.9562 1.1905 0.0000   1.5266 0.0336 0.0000
Atom - Atom Distances (Å)
  C1 C2 N3 O4 H5 H6 H7
C1 1.3419 2.3636 3.4355 1.0924 1.0901 2.1719
C2 1.3419 1.4319 2.2301 2.1040 2.1320 1.0967
N3 2.3636 1.4319 1.2288 2.5434 3.3823 2.1691
O4 3.4355 2.2301 1.2288 3.7583 4.3535 2.4372
H5 1.0924 2.1040 2.5434 3.7583 1.8766 3.1185
H6 1.0901 2.1320 3.3823 4.3535 1.8766 2.5605
H7 2.1719 1.0967 2.1691 2.4372 3.1185 2.5605
Maximum atom distance is 4.3535Å between atoms O4 and H6.
picture of Nitrosoethylene
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 N3 116.853 C2 N3 O4 113.678
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H7 125.609 C2 C1 H5 119.263
C2 C1 H6 122.142 N3 C2 H7 117.539
H5 C1 H6 118.595

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