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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

MP2/aug-cc-pVTZ


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.2467 0.0000   0.2275 -0.0955 0.0000
O2 0.7020 1.1987 0.0000   1.3770 0.1831 0.0000
N3 0.6112 -1.1528 0.0000   -0.8262 1.0098 0.0000
O4 -1.2991 0.0616 0.0000   -0.4462 -1.2217 0.0000
H5 1.6307 -1.0598 0.0000   -0.3458 1.9138 0.0000
H6 0.3126 -1.6787 0.8277   -1.4268 0.9382 0.8277
H7 -1.7565 0.9235 0.0000   0.1714 -1.9771 0.0000
H8 0.3126 -1.6787 -0.8277   -1.4268 0.9382 -0.8277
Atom - Atom Distances (Å)
  C1 O2 N3 O4 H5 H6 H7 H8
C1 1.1828 1.5271 1.3123 2.0895 2.1190 1.8824 2.1190
O2 1.1828 2.3533 2.3016 2.4421 3.0194 2.4738 3.0194
N3 1.5271 2.3533 2.2636 1.0237 1.0251 3.1491 1.0251
O4 1.3123 2.3016 2.2636 3.1371 2.5123 0.9757 2.5123
H5 2.0895 2.4421 1.0237 3.1371 1.6749 3.9251 1.6749
H6 2.1190 3.0194 1.0251 2.5123 1.6749 3.4261 1.6553
H7 1.8824 2.4738 3.1491 0.9757 3.9251 3.4261 3.4261
H8 2.1190 3.0194 1.0251 2.5123 1.6749 1.6553 3.4261
Maximum atom distance is 3.9251Å 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 120.007 O2 C1 O4 134.510
N3 C1 O4 105.483
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 N3 H5 108.383 C1 N3 H6 110.708
C1 N3 H8 110.708 C1 O4 H7 109.844
H5 N3 H6 109.674 H5 N3 H8 109.674
H6 N3 H8 107.686

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