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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

B2PLYP=FULL/6-31G**


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.2503 0.0000   0.2292 0.1005 0.0000
O2 0.7170 1.1949 0.0000   0.8064 1.1365 0.0000
N3 0.6013 -1.1669 0.0000   -1.3102 0.0821 0.0000
O4 -1.3015 0.0797 0.0000   0.5956 -1.1600 0.0000
H5 1.6233 -1.0846 0.0000   -1.6452 1.0511 0.0000
H6 0.3005 -1.6937 0.8283   -1.6718 -0.4049 0.8283
H7 -1.7572 0.9423 0.0000   1.5686 -1.2309 0.0000
H8 0.3005 -1.6937 -0.8283   -1.6718 -0.4049 -0.8283
Atom - Atom Distances (Å)
  C1 O2 N3 O4 H5 H6 H7 H8
C1 1.1859 1.5395 1.3127 2.1017 2.1344 1.8886 2.1344
O2 1.1859 2.3646 2.3061 2.4531 3.0337 2.4871 3.0337
N3 1.5395 2.3646 2.2748 1.0253 1.0267 3.1641 1.0267
O4 1.3127 2.3061 2.2748 3.1480 2.5293 0.9756 2.5293
H5 2.1017 2.4531 1.0253 3.1480 1.6754 3.9416 1.6754
H6 2.1344 3.0337 1.0267 2.5293 1.6754 3.4451 1.6567
H7 1.8886 2.4871 3.1641 0.9756 3.9416 3.4451 3.4451
H8 2.1344 3.0337 1.0267 2.5293 1.6754 1.6567 3.4451
Maximum atom distance is 3.9416Å 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 119.808 O2 C1 O4 134.671
N3 C1 O4 105.521
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 N3 H5 108.388 C1 N3 H6 110.968
C1 N3 H8 110.968 C1 O4 H7 110.377
H5 N3 H6 109.466 H5 N3 H8 109.466
H6 N3 H8 107.568

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