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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

M06-2X/6-311G*


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.2525 0.0000   0.2244 -0.1158 0.0000
O2 0.6970 1.1900 0.0000   1.3771 0.0737 0.0000
N3 0.6099 -1.1551 0.0000   -0.7468 1.0717 0.0000
O4 -1.2902 0.0722 0.0000   -0.5275 -1.1797 0.0000
H5 1.6316 -1.0751 0.0000   -0.2073 1.9430 0.0000
H6 0.3096 -1.6836 0.8273   -1.3542 1.0472 0.8273
H7 -1.7744 0.9156 0.0000   0.0001 -1.9967 0.0000
H8 0.3096 -1.6836 -0.8273   -1.3542 1.0472 -0.8273
Atom - Atom Distances (Å)
  C1 O2 N3 O4 H5 H6 H7 H8
C1 1.1681 1.5341 1.3027 2.1036 2.1281 1.8942 2.1281
O2 1.1681 2.3467 2.2800 2.4504 3.0153 2.4865 3.0153
N3 1.5341 2.3467 2.2620 1.0248 1.0266 3.1580 1.0266
O4 1.3027 2.2800 2.2620 3.1390 2.5153 0.9725 2.5153
H5 2.1036 2.4504 1.0248 3.1390 1.6740 3.9451 1.6740
H6 2.1281 3.0153 1.0266 2.5153 1.6740 3.4327 1.6547
H7 1.8942 2.4865 3.1580 0.9725 3.9451 3.4327 3.4327
H8 2.1281 3.0153 1.0266 2.5153 1.6740 1.6547 3.4327
Maximum atom distance is 3.9451Å 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 119.943 O2 C1 O4 134.587
N3 C1 O4 105.469
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 N3 H5 108.952 C1 N3 H6 110.860
C1 N3 H8 110.860 C1 O4 H7 111.901
H5 N3 H6 109.374 H5 N3 H8 109.374
H6 N3 H8 107.392

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