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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

B1B95/6-311G*


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.2515 0.0000   0.2258 -0.1108 0.0000
O2 0.7004 1.1883 0.0000   1.3753 0.1052 0.0000
N3 0.6043 -1.1554 0.0000   -0.7709 1.0516 0.0000
O4 -1.2879 0.0748 0.0000   -0.5003 -1.1891 0.0000
H5 1.6222 -1.0779 0.0000   -0.2529 1.9312 0.0000
H6 0.3071 -1.6832 0.8240   -1.3757 1.0173 0.8240
H7 -1.7662 0.9182 0.0000   0.0460 -1.9901 0.0000
H8 0.3071 -1.6832 -0.8240   -1.3757 1.0173 -0.8240
Atom - Atom Distances (Å)
  C1 O2 N3 O4 H5 H6 H7 H8
C1 1.1697 1.5312 1.3000 2.0973 2.1252 1.8879 2.1252
O2 1.1697 2.3456 2.2789 2.4465 3.0131 2.4814 3.0131
N3 1.5312 2.3456 2.2570 1.0208 1.0227 3.1495 1.0227
O4 1.3000 2.2789 2.2570 3.1301 2.5127 0.9696 2.5127
H5 2.0973 2.4465 1.0208 3.1301 1.6658 3.9327 1.6658
H6 2.1252 3.0131 1.0227 2.5127 1.6658 3.4271 1.6480
H7 1.8879 2.4814 3.1495 0.9696 3.9327 3.4271 3.4271
H8 2.1252 3.0131 1.0227 2.5127 1.6658 1.6480 3.4271
Maximum atom distance is 3.9327Å 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 119.971 O2 C1 O4 134.595
N3 C1 O4 105.434
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 N3 H5 108.892 C1 N3 H6 111.069
C1 N3 H8 111.069 C1 O4 H7 111.749
H5 N3 H6 109.206 H5 N3 H8 109.206
H6 N3 H8 107.358

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