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

mPW1PW91/3-21G*


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -1.6518 -0.0667 0.0000   -1.5296 0.0000 0.6271
S2 0.1172 -0.1328 0.0000   0.0513 0.0000 -0.1695
N3 0.5393 1.4479 0.0000   1.0932 0.0000 1.0918
O4 0.5393 -0.6981 1.2720   0.1997 1.2720 -0.8592
O5 0.5393 -0.6981 -1.2720   0.1997 -1.2720 -0.8592
H6 -2.0387 -1.0888 0.0000   -2.3069 0.0000 -0.1411
H7 -2.0043 0.4516 0.8934   -1.6342 0.8934 1.2451
H8 -2.0043 0.4516 -0.8934   -1.6342 -0.8934 1.2451
H9 0.8398 1.8721 0.8699   1.5430 0.8699 1.3524
H10 0.8398 1.8721 -0.8699   1.5430 -0.8699 1.3524
Atom - Atom Distances (Å)
  C1 S2 N3 O4 O5 H6 H7 H8 H9 H10
C1 1.7702 2.6636 2.6110 2.6110 1.0929 1.0913 1.0913 3.2747 3.2747
S2 1.7702 1.6360 1.4546 1.4546 2.3583 2.3749 2.3749 2.3018 2.3018
N3 2.6636 1.6360 2.4946 2.4946 3.6167 2.8741 2.8741 1.0134 1.0134
O4 2.6110 1.4546 2.4946 2.5440 2.9011 2.8169 3.5328 2.6187 3.3591
O5 2.6110 1.4546 2.4946 2.5440 2.9011 3.5328 2.8169 3.3591 2.6187
H6 1.0929 2.3583 3.6167 2.9011 2.9011 1.7810 1.7810 4.2201 4.2201
H7 1.0913 2.3749 2.8741 2.8169 3.5328 1.7810 1.7868 3.1791 3.6353
H8 1.0913 2.3749 2.8741 3.5328 2.8169 1.7810 1.7868 3.6353 3.1791
H9 3.2747 2.3018 1.0134 2.6187 3.3591 4.2201 3.1791 3.6353 1.7398
H10 3.2747 2.3018 1.0134 3.3591 2.6187 4.2201 3.6353 3.1791 1.7398
Maximum atom distance is 4.2201Å 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 102.812 C1 S2 O4 107.728
C1 S2 O5 107.728 N3 S2 O4 107.494
N3 S2 O5 107.494 O4 S2 O5 121.971
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
S2 C1 H6 108.593 S2 C1 H7 109.907
S2 C1 H8 109.907 S2 N3 H9 118.748
S2 N3 H10 118.748 H6 C1 H7 109.257
H6 C1 H8 109.257 H7 C1 H8 109.896
H9 N3 H10 118.271

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