return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry

Geometry for NH2COOH (Carbamic acid) 1A C1

1910171554
InChI=1S/CH3NO2/c2-1(3)4/h2H2,(H,3,4) INChIKey=KXDHJXZQYSOELW-UHFFFAOYSA-N

CID/6-31G*


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.0399 0.1215 -0.0022   -0.0502 0.1176 -0.0029
O2 -0.4711 1.2474 0.0061   -0.5770 1.2021 -0.0020
N3 1.2679 -0.2264 -0.0472   1.2832 -0.1163 -0.0339
O4 -0.8251 -0.9749 0.0023   -0.7379 -1.0425 -0.0033
H5 1.9351 0.5013 0.1225   1.8833 0.6667 0.1405
H6 1.5327 -1.1727 0.1490   1.6266 -1.0357 0.1675
H7 -1.7342 -0.6524 0.0048   -1.6714 -0.7996 -0.0107
Atom - Atom Distances (Å)
  C1 O2 N3 O4 H5 H6 H7
C1 1.2057 1.3541 1.3486 2.0151 2.0422 1.8626
O2 1.2057 2.2802 2.2504 2.5218 3.1452 2.2814
N3 1.3541 2.2802 2.2234 1.0017 1.0020 3.0326
O4 1.3486 2.2504 2.2234 3.1325 2.3707 0.9646
H5 2.0151 2.5218 1.0017 3.1325 1.7218 3.8482
H6 2.0422 3.1452 1.0020 2.3707 1.7218 3.3112
H7 1.8626 2.2814 3.0326 0.9646 3.8482 3.3112
Maximum atom distance is 3.8482Å between atoms H5 and H7.
picture of Carbamic acid
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
O2 C1 N3 125.839 O2 C1 O4 123.436
N3 C1 O4 110.709
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 N3 H5 116.805 C1 N3 H6 119.427
C1 O4 H7 106.075 H5 N3 H6 118.484

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