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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

HSEh1PBE/3-21G*


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.2626 0.0000   0.2494 0.0820 0.0000
O2 0.6764 1.2467 0.0000   0.9731 1.0319 0.0000
N3 0.6452 -1.1586 0.0000   -1.3022 0.2511 0.0000
O4 -1.3007 0.0190 0.0000   0.4243 -1.2297 0.0000
H5 1.6751 -1.0566 0.0000   -1.5269 1.2613 0.0000
H6 0.3379 -1.6847 0.8396   -1.7059 -0.2052 0.8396
H7 -1.8729 0.8347 0.0000   1.3779 -1.5184 0.0000
H8 0.3379 -1.6847 -0.8396   -1.7059 -0.2052 -0.8396
Atom - Atom Distances (Å)
  C1 O2 N3 O4 H5 H6 H7 H8
C1 1.1942 1.5608 1.3233 2.1322 2.1473 1.9583 2.1473
O2 1.1942 2.4055 2.3273 2.5105 3.0680 2.5823 3.0680
N3 1.5608 2.4055 2.2746 1.0349 1.0374 3.2116 1.0374
O4 1.3233 2.3273 2.2746 3.1643 2.5085 0.9963 2.5085
H5 2.1322 2.5105 1.0349 3.1643 1.6992 4.0206 1.6992
H6 2.1473 3.0680 1.0374 2.5085 1.6992 3.4554 1.6791
H7 1.9583 2.5823 3.2116 0.9963 4.0206 3.4554 3.4554
H8 2.1473 3.0680 1.0374 2.5085 1.6992 1.6791 3.4554
Maximum atom distance is 4.0206Å 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 121.081 O2 C1 O4 135.104
N3 C1 O4 103.815
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 N3 H5 108.764 C1 N3 H6 109.835
C1 N3 H8 109.835 C1 O4 H7 114.442
H5 N3 H6 110.170 H5 N3 H8 110.170
H6 N3 H8 108.062

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