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Geometry for (protonated Carbamic acid) 1A' CS

1910171554
InChI=1S/CH3NO2/c2-1(3)4/h2H2,(H,3,4)/p+1 INChIKey=KXDHJXZQYSOELW-UHFFFAOYSA-O

PBEPBE/cc-pVTZ


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.2585 0.0000   0.2399 -0.0963 0.0000
O2 0.7268 1.1938 0.0000   1.3786 0.2297 0.0000
N3 0.5979 -1.1842 0.0000   -0.8762 0.9960 0.0000
O4 -1.3068 0.0927 0.0000   -0.4008 -1.2473 0.0000
H5 1.6252 -1.1021 0.0000   -0.4173 1.9188 0.0000
H6 0.2925 -1.7102 0.8342   -1.4781 0.9086 0.8342
H7 -1.7550 0.9683 0.0000   0.2448 -1.9894 0.0000
H8 0.2925 -1.7102 -0.8342   -1.4781 0.9086 -0.8342
Atom - Atom Distances (Å)
  C1 O2 N3 O4 H5 H6 H7 H8
C1 1.1845 1.5617 1.3173 2.1196 2.1580 1.8931 2.1580
O2 1.1845 2.3815 2.3126 2.4655 3.0525 2.4920 3.0525
N3 1.5617 2.3815 2.2931 1.0307 1.0323 3.1889 1.0323
O4 1.3173 2.3126 2.2931 3.1662 2.5503 0.9836 2.5503
H5 2.1196 2.4655 1.0307 3.1662 1.6857 3.9639 1.6857
H6 2.1580 3.0525 1.0323 2.5503 1.6857 3.4731 1.6684
H7 1.8931 2.4920 3.1889 0.9836 3.9639 3.4731 3.4731
H8 2.1580 3.0525 1.0323 2.5503 1.6857 1.6684 3.4731
Maximum atom distance is 3.9639Å between atoms H5 and H7.
picture of protonated Carbamic acid
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
O2 C1 N3 119.642 O2 C1 O4 135.078
N3 C1 O4 105.280
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 N3 H5 107.943 C1 N3 H6 110.943
C1 N3 H8 110.943 C1 O4 H7 109.878
H5 N3 H6 109.595 H5 N3 H8 109.595
H6 N3 H8 107.814

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