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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/STO-3G


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.3029 0.0000   0.2994 0.0460 0.0000
O2 0.7733 1.2637 0.0000   1.1316 0.9563 0.0000
N3 0.6013 -1.2394 0.0000   -1.3163 0.4062 0.0000
O4 -1.3557 0.0670 0.0000   0.2721 -1.3298 0.0000
H5 1.6617 -1.2248 0.0000   -1.4630 1.4564 0.0000
H6 0.2796 -1.7796 0.8540   -1.8014 0.0061 0.8540
H7 -1.7719 0.9963 0.0000   1.2539 -1.6000 0.0000
H8 0.2796 -1.7796 -0.8540   -1.8014 0.0061 -0.8540
Atom - Atom Distances (Å)
  C1 O2 N3 O4 H5 H6 H7 H8
C1 1.2334 1.6553 1.3760 2.2572 2.2680 1.9027 2.2680
O2 1.2334 2.5090 2.4423 2.6423 3.1991 2.5592 3.1991
N3 1.6553 2.5090 2.3530 1.0605 1.0605 3.2604 1.0605
O4 1.3760 2.4423 2.3530 3.2823 2.6102 1.0183 2.6102
H5 2.2572 2.6423 1.0605 3.2823 1.7167 4.0894 1.7167
H6 2.2680 3.1991 1.0605 2.6102 1.7167 3.5558 1.7079
H7 1.9027 2.5592 3.2604 1.0183 4.0894 3.5558 3.5558
H8 2.2680 3.1991 1.0605 2.6102 1.7167 1.7079 3.5558
Maximum atom distance is 4.0894Å 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 119.869 O2 C1 O4 138.699
N3 C1 O4 101.433
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 N3 H5 110.515 C1 N3 H6 111.371
C1 N3 H8 111.371 C1 O4 H7 104.256
H5 N3 H6 108.080 H5 N3 H8 108.080
H6 N3 H8 107.272

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