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

CCSD=FULL/aug-cc-pVTZ


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.0402 0.1226 -0.0017   0.0514 -0.1183 0.0026
O2 -0.4637 1.2476 0.0058   0.5771 -1.1994 0.0045
N3 1.2648 -0.2312 -0.0463   -1.2812 0.1135 0.0317
O4 -0.8280 -0.9709 0.0028   0.7348 1.0432 0.0021
H5 1.9328 0.4921 0.1214   -1.8776 -0.6690 -0.1402
H6 1.5201 -1.1786 0.1429   -1.6208 1.0325 -0.1643
H7 -1.7306 -0.6440 0.0014   1.6636 0.8012 0.0146
Atom - Atom Distances (Å)
  C1 O2 N3 O4 H5 H6 H7
C1 1.2021 1.3529 1.3477 2.0111 2.0368 1.8561
O2 1.2021 2.2754 2.2481 2.5155 3.1370 2.2766
N3 1.3529 2.2754 2.2202 0.9988 0.9993 3.0240
O4 1.3477 2.2481 2.2202 3.1267 2.3615 0.9599
H5 2.0111 2.5155 0.9988 3.1267 1.7210 3.8374
H6 2.0368 3.1370 0.9993 2.3615 1.7210 3.2974
H7 1.8561 2.2766 3.0240 0.9599 3.8374 3.2974
Maximum atom distance is 3.8374Å 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 125.788 O2 C1 O4 123.597
N3 C1 O4 110.598
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 N3 H5 116.759 C1 N3 H6 119.221
C1 O4 H7 105.864 H5 N3 H6 118.937

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