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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

BLYP/TZVP


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.2684 0.0000   0.2487 -0.1010 0.0000
O2 0.7271 1.2040 0.0000   1.3891 0.2207 0.0000
N3 0.6048 -1.2005 0.0000   -0.8848 1.0120 0.0000
O4 -1.3125 0.0966 0.0000   -0.4043 -1.2524 0.0000
H5 1.6343 -1.1261 0.0000   -0.4285 1.9379 0.0000
H6 0.2971 -1.7257 0.8358   -1.4871 0.9245 0.8358
H7 -1.7785 0.9661 0.0000   0.2261 -2.0113 0.0000
H8 0.2971 -1.7257 -0.8358   -1.4871 0.9245 -0.8358
Atom - Atom Distances (Å)
  C1 O2 N3 O4 H5 H6 H7 H8
C1 1.1849 1.5885 1.3237 2.1484 2.1825 1.9104 2.1825
O2 1.1849 2.4076 2.3208 2.5005 3.0767 2.5168 3.0767
N3 1.5885 2.4076 2.3148 1.0322 1.0339 3.2209 1.0339
O4 1.3237 2.3208 2.3148 3.1904 2.5710 0.9865 2.5710
H5 2.1484 2.5005 1.0322 3.1904 1.6870 4.0030 1.6870
H6 2.1825 3.0767 1.0339 2.5710 1.6870 3.5004 1.6716
H7 1.9104 2.5168 3.2209 0.9865 4.0030 3.5004 3.5004
H8 2.1825 3.0767 1.0339 2.5710 1.6870 1.6716 3.5004
Maximum atom distance is 4.0030Å 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 119.770 O2 C1 O4 135.310
N3 C1 O4 104.919
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 N3 H5 108.245 C1 N3 H6 110.880
C1 N3 H8 110.880 C1 O4 H7 110.725
H5 N3 H6 109.474 H5 N3 H8 109.474
H6 N3 H8 107.874

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