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 CH3SO2NH2 (methanesulfonamide) 1A' CS

1910171554
InChI=1S/CH5NO2S/c1-5(2,3)4/h1H3,(H2,2,3,4) INChIKey=HNQIVZYLYMDVSB-UHFFFAOYSA-N

CCD/6-31G*


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -1.6681 -0.0600 0.0000   -1.5249 0.0000 0.6787
S2 0.1056 -0.1334 0.0000   0.0363 0.0000 -0.1662
N3 0.5313 1.4898 0.0000   1.1316 0.0000 1.1051
O4 0.5313 -0.6987 1.2726   0.1705 1.2726 -0.8610
O5 0.5313 -0.6987 -1.2726   0.1705 -1.2726 -0.8610
H6 -2.0341 -1.0901 0.0000   -2.3062 0.0000 -0.0859
H7 -2.0007 0.4624 0.8990   -1.5943 0.8990 1.2941
H8 -2.0007 0.4624 -0.8990   -1.5943 -0.8990 1.2941
H9 1.0672 1.7045 0.8391   1.7073 0.8391 1.0626
H10 1.0672 1.7045 -0.8391   1.7073 -0.8391 1.0626
Atom - Atom Distances (Å)
  C1 S2 N3 O4 O5 H6 H7 H8 H9 H10
C1 1.7752 2.6906 2.6201 2.6201 1.0931 1.0917 1.0917 3.3614 3.3614
S2 1.7752 1.6781 1.4562 1.4562 2.3438 2.3663 2.3663 2.2375 2.2375
N3 2.6906 1.6781 2.5316 2.5316 3.6382 2.8766 2.8766 1.0185 1.0185
O4 2.6201 1.4562 2.5316 2.5453 2.8903 2.8104 3.5320 2.5000 3.2437
O5 2.6201 1.4562 2.5316 2.5453 2.8903 3.5320 2.8104 3.2437 2.5000
H6 1.0931 2.3438 3.6382 2.8903 2.8903 1.7943 1.7943 4.2581 4.2581
H7 1.0917 2.3663 2.8766 2.8104 3.5320 1.7943 1.7981 3.3103 3.7384
H8 1.0917 2.3663 2.8766 3.5320 2.8104 1.7943 1.7981 3.7384 3.3103
H9 3.3614 2.2375 1.0185 2.5000 3.2437 4.2581 3.3103 3.7384 1.6781
H10 3.3614 2.2375 1.0185 3.2437 2.5000 4.2581 3.7384 3.3103 1.6781
Maximum atom distance is 4.2581Å between atoms H6 and H9.
picture of methanesulfonamide
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 S2 N3 102.327 C1 S2 O4 107.947
C1 S2 O5 107.947 N3 S2 O4 107.538
N3 S2 O5 107.538 O4 S2 O5 121.849
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
S2 C1 H6 107.193 S2 C1 H7 108.914
S2 C1 H8 108.914 S2 N3 H9 109.717
S2 N3 H10 109.717 H6 C1 H7 110.421
H6 C1 H8 110.421 H7 C1 H8 110.880
H9 N3 H10 110.945

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