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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

QCISD(T)=FULL/cc-pVDZ


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.2508 0.0000   0.2306 0.0986 0.0000
O2 0.7026 1.2075 0.0000   0.8339 1.1208 0.0000
N3 0.6150 -1.1589 0.0000   -1.3074 0.1097 0.0000
O4 -1.3059 0.0599 0.0000   0.5686 -1.1772 0.0000
H5 1.6441 -1.0765 0.0000   -1.6362 1.0884 0.0000
H6 0.3148 -1.6929 0.8329   -1.6803 -0.3762 0.8329
H7 -1.7521 0.9311 0.0000   1.5450 -1.2449 0.0000
H8 0.3148 -1.6929 -0.8329   -1.6803 -0.3762 -0.8329
Atom - Atom Distances (Å)
  C1 O2 N3 O4 H5 H6 H7 H8
C1 1.1870 1.5380 1.3198 2.1130 2.1379 1.8796 2.1379
O2 1.1870 2.3680 2.3133 2.4704 3.0424 2.4703 3.0424
N3 1.5380 2.3680 2.2749 1.0324 1.0339 3.1577 1.0339
O4 1.3198 2.3133 2.2749 3.1613 2.5284 0.9788 2.5284
H5 2.1130 2.4704 1.0324 3.1613 1.6855 3.9452 1.6855
H6 2.1379 3.0424 1.0339 2.5284 1.6855 3.4425 1.6658
H7 1.8796 2.4703 3.1577 0.9788 3.9452 3.4425 3.4425
H8 2.1379 3.0424 1.0339 2.5284 1.6855 1.6658 3.4425
Maximum atom distance is 3.9452Å 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 120.135 O2 C1 O4 134.613
N3 C1 O4 105.251
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 N3 H5 108.989 C1 N3 H6 110.934
C1 N3 H8 110.934 C1 O4 H7 108.805
H5 N3 H6 109.309 H5 N3 H8 109.309
H6 N3 H8 107.332

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